# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bo3052
_database_code_depnum_ccdc_archive 'CCDC 1048057'
_audit_update_record             
;
2015-12-22 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4 N8 O2'
_chemical_formula_weight         196.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.581(3)
_cell_length_b                   6.325(3)
_cell_length_c                   7.891(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.344(5)
_cell_angle_gamma                90.00
_cell_volume                     361.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    1317
_cell_measurement_theta_min      2.704
_cell_measurement_theta_max      31.507

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             200
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            3404
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         31.51
_reflns_number_total             1194
_reflns_number_gt                1032
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0569P)²+0.1090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1194
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.77661(11) 0.16426(14) 0.34241(11) 0.0231(2) Uani 1 1 d . . .
N1 N 0.85642(13) 0.70164(14) 0.30759(13) 0.0182(2) Uani 1 1 d . . .
N2 N 0.89122(13) 0.49098(14) 0.28406(13) 0.0182(2) Uani 1 1 d . . .
N3 N 0.67219(12) 0.49878(14) 0.40434(12) 0.0158(2) Uani 1 1 d . . .
N4 N 0.53944(12) 0.42443(14) 0.47495(12) 0.0162(2) Uani 1 1 d . . .
C1 C 0.72432(14) 0.70234(17) 0.38052(14) 0.0162(2) Uani 1 1 d . . .
H1 H 0.6710 0.8260 0.4130 0.019 Uiso 1 1 calc R . .
C2 C 0.78200(13) 0.35616(17) 0.34211(13) 0.0166(2) Uani 1 1 d . . .
H2 H 0.981(3) 0.447(3) 0.240(2) 0.035(4) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.2144(14) . ?
N1 C1 1.2952(13) . ?
N1 N2 1.3815(14) . ?
N2 C2 1.3596(14) . ?
N2 H2 0.898(19) . ?
N3 N4 1.3706(12) . ?
N3 C1 1.3760(14) . ?
N3 C2 1.4112(13) . ?
N4 N4 1.2525(17) 3_666 ?
C1 H1 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 N2 105.48(8) . . ?
C2 N2 N1 113.56(9) . . ?
C2 N2 H2 123.2(11) . . ?
N1 N2 H2 123.1(11) . . ?
N4 N3 C1 130.70(8) . . ?
N4 N3 C2 120.19(9) . . ?
C1 N3 C2 109.10(9) . . ?
N4 N4 N3 110.12(11) 3_666 . ?
N1 C1 N3 110.43(9) . . ?
N1 C1 H1 124.8 . . ?
N3 C1 H1 124.8 . . ?
O1 C2 N2 130.66(10) . . ?
O1 C2 N3 127.92(9) . . ?
N2 C2 N3 101.42(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C2 -0.14(13) . . . . ?
C1 N3 N4 N4 -1.07(18) . . . 3_666 ?
C2 N3 N4 N4 178.72(11) . . . 3_666 ?
N2 N1 C1 N3 -0.21(12) . . . . ?
N4 N3 C1 N1 -179.72(10) . . . . ?
C2 N3 C1 N1 0.47(13) . . . . ?
N1 N2 C2 O1 -179.60(11) . . . . ?
N1 N2 C2 N3 0.40(12) . . . . ?
N4 N3 C2 O1 -0.34(16) . . . . ?
C1 N3 C2 O1 179.49(11) . . . . ?
N4 N3 C2 N2 179.66(9) . . . . ?
C1 N3 C2 N2 -0.50(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        31.51
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.050

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_www
_audit_block_doi                 10.5517/cc14px0r
_database_code_depnum_ccdc_archive 'CCDC 1063734'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1515/ncrs-2015-0002 2015
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H7 N8 Na O4'
_chemical_formula_weight         254.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.421(15)
_cell_length_b                   6.514(5)
_cell_length_c                   15.382(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.234(16)
_cell_angle_gamma                90.00
_cell_volume                     1943(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9672
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4338
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         24.86
_reflns_number_total             1668
_reflns_number_gt                1359
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0705P)²+5.6055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1668
_refine_ls_number_parameters     170
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1660
_refine_ls_wR_factor_gt          0.1552
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.09388(7) 0.3151(2) 0.26368(9) 0.0373(5) Uani 1 1 d . . .
O1 O 0.00660(12) 0.2757(4) 0.15478(15) 0.0340(6) Uani 1 1 d . . .
N1 N -0.04303(14) 0.2914(5) 0.01544(18) 0.0285(7) Uani 1 1 d . . .
H1A H -0.0842 0.3278 0.0263 0.034 Uiso 1 1 calc R . .
C1 C 0.00750(17) 0.2616(5) 0.0757(2) 0.0260(8) Uani 1 1 d . . .
O2 O 0.26898(13) -0.0289(4) -0.09217(15) 0.0372(7) Uani 1 1 d . . .
N2 N -0.02088(15) 0.2563(5) -0.06697(18) 0.0314(7) Uani 1 1 d . . .
C2 C 0.04214(18) 0.2042(6) -0.0578(2) 0.0311(8) Uani 1 1 d . . .
H2A H 0.0699 0.1716 -0.1032 0.037 Uiso 1 1 calc R . .
O3 O 0.12481(14) 0.6342(5) 0.19556(17) 0.0405(7) Uani 1 1 d D . .
H3WC H 0.1612(14) 0.617(8) 0.167(3) 0.061(15) Uiso 1 1 d D . .
H3WB H 0.0906(17) 0.667(8) 0.161(3) 0.071(17) Uiso 1 1 d D . .
N3 N 0.06314(13) 0.2031(4) 0.02864(17) 0.0253(6) Uani 1 1 d . . .
C3 C 0.27714(17) -0.0262(5) -0.0125(2) 0.0276(8) Uani 1 1 d . . .
O4 O 0.14925(17) 0.0052(5) 0.2927(2) 0.0487(8) Uani 1 1 d D . .
H4WB H 0.186(2) 0.003(13) 0.326(4) 0.14(3) Uiso 1 1 d D . .
H4WA H 0.140(3) -0.107(5) 0.265(3) 0.080(18) Uiso 1 1 d D . .
N4 N 0.12506(14) 0.1466(4) 0.06738(18) 0.0290(7) Uani 1 1 d . . .
C4 C 0.25573(19) 0.0223(6) 0.1267(2) 0.0346(9) Uani 1 1 d . . .
H4A H 0.2334 0.0562 0.1766 0.042 Uiso 1 1 calc R . .
N5 N 0.16417(14) 0.0942(5) 0.01075(18) 0.0281(7) Uani 1 1 d . . .
N6 N 0.22730(13) 0.0355(4) 0.04365(17) 0.0256(7) Uani 1 1 d . . .
N7 N 0.33140(14) -0.0743(5) 0.03840(18) 0.0310(7) Uani 1 1 d . . .
N8 N 0.31761(15) -0.0437(5) 0.12535(19) 0.0350(8) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O4 2.319(4) . ?
Na1 O1 2.329(3) . ?
Na1 O1 2.392(3) 2 ?
Na1 O3 2.419(4) . ?
Na1 N8 2.527(3) 4 ?
Na1 Na1 3.647(4) 2 ?
O1 C1 1.221(4) . ?
O1 Na1 2.392(3) 2 ?
N1 C1 1.325(4) . ?
N1 N2 1.380(4) . ?
N1 H1A 0.8600 . ?
C1 N3 1.387(4) . ?
O2 C3 1.228(4) . ?
N2 C2 1.270(5) . ?
C2 N3 1.369(4) . ?
C2 H2A 0.9300 . ?
O3 H3WC 0.859(10) . ?
O3 H3WB 0.858(10) . ?
N3 N4 1.362(4) . ?
C3 N7 1.314(5) . ?
C3 N6 1.392(4) . ?
O4 H4WB 0.859(10) . ?
O4 H4WA 0.859(10) . ?
N4 N5 1.236(4) . ?
C4 N8 1.277(5) . ?
C4 N6 1.365(5) . ?
C4 H4A 0.9300 . ?
N5 N6 1.355(4) . ?
N7 N8 1.393(4) . ?
N8 Na1 2.527(3) 4_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Na1 O1 110.68(12) . . ?
O4 Na1 O1 100.88(12) . 2 ?
O1 Na1 O1 77.48(11) . 2 ?
O4 Na1 O3 135.05(13) . . ?
O1 Na1 O3 88.37(11) . . ?
O1 Na1 O3 123.31(11) 2 . ?
O4 Na1 N8 84.06(12) . 4 ?
O1 Na1 N8 164.98(12) . 4 ?
O1 Na1 N8 103.23(12) 2 4 ?
O3 Na1 N8 78.68(11) . 4 ?
O4 Na1 Na1 118.16(9) . 2 ?
O1 Na1 Na1 40.06(7) . 2 ?
O1 Na1 Na1 38.80(7) 2 2 ?
O3 Na1 Na1 102.77(8) . 2 ?
N8 Na1 Na1 135.70(10) 4 2 ?
C1 O1 Na1 132.4(2) . . ?
C1 O1 Na1 126.0(2) . 2 ?
Na1 O1 Na1 101.14(11) . 2 ?
C1 N1 N2 111.2(3) . . ?
C1 N1 H1A 124.4 . . ?
N2 N1 H1A 124.4 . . ?
O1 C1 N1 129.3(3) . . ?
O1 C1 N3 126.6(3) . . ?
N1 C1 N3 104.1(3) . . ?
C2 N2 N1 106.9(3) . . ?
N2 C2 N3 109.9(3) . . ?
N2 C2 H2A 125.0 . . ?
N3 C2 H2A 125.0 . . ?
Na1 O3 H3WC 110(3) . . ?
Na1 O3 H3WB 106(4) . . ?
H3WC O3 H3WB 110(5) . . ?
N4 N3 C2 129.3(3) . . ?
N4 N3 C1 122.7(3) . . ?
C2 N3 C1 107.9(3) . . ?
O2 C3 N7 130.2(3) . . ?
O2 C3 N6 124.6(3) . . ?
N7 C3 N6 105.2(3) . . ?
Na1 O4 H4WB 119(6) . . ?
Na1 O4 H4WA 124(4) . . ?
H4WB O4 H4WA 115(7) . . ?
N5 N4 N3 109.2(3) . . ?
N8 C4 N6 109.7(3) . . ?
N8 C4 H4A 125.1 . . ?
N6 C4 H4A 125.1 . . ?
N4 N5 N6 113.2(3) . . ?
N5 N6 C4 132.6(3) . . ?
N5 N6 C3 119.7(3) . . ?
C4 N6 C3 107.7(3) . . ?
C3 N7 N8 110.3(3) . . ?
C4 N8 N7 107.2(3) . . ?
C4 N8 Na1 135.8(3) . 4_545 ?
N7 N8 Na1 115.9(2) . 4_545 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Na1 O1 C1 -77.9(3) . . . . ?
O1 Na1 O1 C1 -175.0(3) 2 . . . ?
O3 Na1 O1 C1 60.3(3) . . . . ?
N8 Na1 O1 C1 90.6(5) 4 . . . ?
Na1 Na1 O1 C1 172.5(4) 2 . . . ?
O4 Na1 O1 Na1 109.57(13) . . . 2 ?
O1 Na1 O1 Na1 12.51(15) 2 . . 2 ?
O3 Na1 O1 Na1 -112.18(12) . . . 2 ?
N8 Na1 O1 Na1 -81.9(4) 4 . . 2 ?
Na1 O1 C1 N1 -160.8(3) . . . . ?
Na1 O1 C1 N1 10.1(5) 2 . . . ?
Na1 O1 C1 N3 21.3(5) . . . . ?
Na1 O1 C1 N3 -167.8(3) 2 . . . ?
N2 N1 C1 O1 -179.0(3) . . . . ?
N2 N1 C1 N3 -0.7(4) . . . . ?
C1 N1 N2 C2 0.5(4) . . . . ?
N1 N2 C2 N3 0.0(4) . . . . ?
N2 C2 N3 N4 176.3(3) . . . . ?
N2 C2 N3 C1 -0.5(4) . . . . ?
O1 C1 N3 N4 2.0(5) . . . . ?
N1 C1 N3 N4 -176.3(3) . . . . ?
O1 C1 N3 C2 179.0(3) . . . . ?
N1 C1 N3 C2 0.7(4) . . . . ?
C2 N3 N4 N5 1.0(5) . . . . ?
C1 N3 N4 N5 177.3(3) . . . . ?
N3 N4 N5 N6 179.9(3) . . . . ?
N4 N5 N6 C4 0.3(5) . . . . ?
N4 N5 N6 C3 -179.5(3) . . . . ?
N8 C4 N6 N5 179.4(3) . . . . ?
N8 C4 N6 C3 -0.7(4) . . . . ?
O2 C3 N6 N5 1.3(5) . . . . ?
N7 C3 N6 N5 -179.5(3) . . . . ?
O2 C3 N6 C4 -178.6(3) . . . . ?
N7 C3 N6 C4 0.6(4) . . . . ?
O2 C3 N7 N8 178.8(3) . . . . ?
N6 C3 N7 N8 -0.4(4) . . . . ?
N6 C4 N8 N7 0.5(4) . . . . ?
N6 C4 N8 Na1 -165.9(3) . . . 4_545 ?
C3 N7 N8 C4 -0.1(4) . . . . ?
C3 N7 N8 Na1 169.5(2) . . . 4_545 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        24.86
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.099
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1413030'
_audit_update_record             
;
2015-07-15 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H8 N10 O2'
_chemical_formula_weight         228.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7212(5)
_cell_length_b                   8.2866(5)
_cell_length_c                   8.3755(5)
_cell_angle_alpha                62.6840(10)
_cell_angle_beta                 71.5710(10)
_cell_angle_gamma                83.2530(10)
_cell_volume                     451.47(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1523
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      25.09

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             236
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9702
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2911
_diffrn_reflns_av_R_equivalents  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         25.14
_reflns_number_total             1602
_reflns_number_gt                1424
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0545P)²+0.1773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1602
_refine_ls_number_parameters     158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.54217(19) -0.19213(19) 1.2189(2) 0.0197(3) Uani 1 1 d . . .
C2 C 0.6706(2) -0.2616(2) 0.9793(2) 0.0257(4) Uani 1 1 d . . .
H2 H 0.7438 -0.2569 0.8651 0.031 Uiso 1 1 calc R . .
C3 C 1.1295(2) 0.2619(2) 0.5627(2) 0.0228(4) Uani 1 1 d . . .
C4 C 0.9815(2) 0.3284(2) 0.8032(2) 0.0253(4) Uani 1 1 d . . .
H4 H 0.9000 0.3200 0.9158 0.030 Uiso 1 1 calc R . .
H1N H 1.290(3) 0.494(3) 0.443(3) 0.049(6) Uiso 1 1 d . . .
H2N H 0.814(3) 0.130(4) 0.360(4) 0.059(7) Uiso 1 1 d . . .
H3N H 0.820(4) 0.299(4) 0.303(4) 0.078(8) Uiso 1 1 d . . .
N1 N 0.46964(18) -0.34814(17) 1.25767(18) 0.0252(3) Uani 1 1 d . . .
N2 N 0.55204(19) -0.38951(17) 1.10598(19) 0.0287(3) Uani 1 1 d . . .
N3 N 0.67136(16) -0.13342(16) 1.04041(17) 0.0200(3) Uani 1 1 d . . .
N4 N 0.77501(17) 0.02260(16) 0.96244(17) 0.0220(3) Uani 1 1 d . . .
N5 N 0.88656(17) 0.04795(16) 0.80713(18) 0.0230(3) Uani 1 1 d . . .
N6 N 0.98840(16) 0.20533(16) 0.73339(17) 0.0219(3) Uani 1 1 d . . .
N7 N 1.10280(18) 0.45612(17) 0.69137(19) 0.0262(3) Uani 1 1 d . . .
N8 N 1.19258(18) 0.41670(17) 0.54275(19) 0.0242(3) Uani 1 1 d . . .
N9 N 0.8001(2) 0.2253(2) 0.2561(2) 0.0388(4) Uani 1 1 d . . .
N10 N 0.6043(2) 0.22069(19) 0.3009(2) 0.0341(4) Uani 1 1 d . . .
H10A H 0.5543 0.1981 0.4208 0.051 Uiso 1 1 calc R . .
H10B H 0.5694 0.1336 0.2823 0.051 Uiso 1 1 calc R . .
H10C H 0.5680 0.3275 0.2272 0.051 Uiso 1 1 calc R . .
O1 O 0.50892(16) -0.10492(15) 1.31378(15) 0.0298(3) Uani 1 1 d . . .
O2 O 1.17997(16) 0.18472(16) 0.46235(16) 0.0351(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.2543(18) . ?
C1 N1 1.3268(19) . ?
C1 N3 1.4039(19) . ?
C2 N2 1.292(2) . ?
C2 N3 1.3758(19) . ?
C3 O2 1.2225(19) . ?
C3 N8 1.345(2) . ?
C3 N6 1.4039(19) . ?
C4 N7 1.282(2) . ?
C4 N6 1.378(2) . ?
N1 N2 1.4049(18) . ?
N3 N4 1.3698(17) . ?
N4 N5 1.2495(19) . ?
N5 N6 1.3767(17) . ?
N7 N8 1.3824(19) . ?
N9 N10 1.439(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 130.10(14) . . ?
O1 C1 N3 123.39(13) . . ?
N1 C1 N3 106.51(13) . . ?
N2 C2 N3 109.07(14) . . ?
O2 C3 N8 130.30(14) . . ?
O2 C3 N6 127.27(14) . . ?
N8 C3 N6 102.42(13) . . ?
N7 C4 N6 110.61(14) . . ?
C1 N1 N2 108.57(12) . . ?
C2 N2 N1 108.55(12) . . ?
N4 N3 C2 131.88(12) . . ?
N4 N3 C1 120.77(12) . . ?
C2 N3 C1 107.30(12) . . ?
N5 N4 N3 111.21(12) . . ?
N4 N5 N6 109.57(12) . . ?
N5 N6 C4 130.40(12) . . ?
N5 N6 C3 121.31(12) . . ?
C4 N6 C3 108.27(12) . . ?
C4 N7 N8 105.77(12) . . ?
C3 N8 N7 112.91(13) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.14
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.049
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bo4096
_database_code_depnum_ccdc_archive 'CCDC 1415595'
_audit_update_record             
;
2015-12-22 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H20 Ba2 N16 O12'
_chemical_formula_weight         807.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6249(18)
_cell_length_b                   7.8460(16)
_cell_length_c                   11.723(3)
_cell_angle_alpha                70.520(8)
_cell_angle_beta                 85.079(10)
_cell_angle_gamma                64.007(7)
_cell_volume                     592.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8849
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      31.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             388
_exptl_absorpt_coefficient_mu    3.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5224
_exptl_absorpt_correction_T_max  0.7731
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8849
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         31.50
_reflns_number_total             3870
_reflns_number_gt                3645
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0266P)²+0.3811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3870
_refine_ls_number_parameters     204
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.31217(2) 0.79106(2) 1.028776(14) 0.01253(6) Uani 1 1 d D . .
C1 C 0.0677(4) 1.3280(4) 0.2443(2) 0.0127(5) Uani 1 1 d . . .
O1 O 0.1841(3) 1.2412(3) 0.17674(18) 0.0159(4) Uani 1 1 d . . .
C4 C 0.5127(5) 0.6921(4) 0.5523(3) 0.0185(6) Uani 1 1 d . . .
H4 H 0.5339 0.7117 0.4688 0.022 Uiso 1 1 calc R . .
O2 O 0.2719(3) 0.8233(3) 0.79404(19) 0.0209(5) Uani 1 1 d . . .
N5 N 0.2156(4) 1.0107(4) 0.5409(2) 0.0152(5) Uani 1 1 d . . .
N4 N 0.2284(4) 1.0604(4) 0.4288(2) 0.0153(5) Uani 1 1 d . . .
N3 N 0.0794(4) 1.2454(3) 0.3701(2) 0.0140(5) Uani 1 1 d . . .
N6 N 0.3646(4) 0.8262(4) 0.5979(2) 0.0152(5) Uani 1 1 d . . .
N1 N -0.0860(4) 1.5074(4) 0.2127(2) 0.0160(5) Uani 1 1 d . . .
N2 N -0.1712(4) 1.5416(4) 0.3193(2) 0.0171(5) Uani 1 1 d . . .
N8 N 0.5415(4) 0.5593(4) 0.7519(2) 0.0167(5) Uani 1 1 d . . .
N7 N 0.6187(4) 0.5345(4) 0.6417(2) 0.0195(5) Uani 1 1 d . . .
C3 C 0.3854(4) 0.7382(4) 0.7254(3) 0.0143(5) Uani 1 1 d . . .
C2 C -0.0710(5) 1.3855(4) 0.4110(3) 0.0172(6) Uani 1 1 d . . .
H2 H -0.0971 1.3700 0.4936 0.021 Uiso 1 1 calc R . .
O3 O 0.3119(3) 0.4527(3) 0.99250(19) 0.0144(4) Uani 1 1 d D . .
O4 O 0.0620(3) 1.1850(3) 0.98729(19) 0.0148(4) Uani 1 1 d D . .
O5 O 0.5191(3) 0.9217(3) 1.1511(2) 0.0204(5) Uani 1 1 d D . .
O6 O 0.0996(4) 0.8537(4) 1.2263(2) 0.0254(5) Uani 1 1 d D . .
H03A H 0.270(5) 0.396(5) 1.0549(16) 0.018(9) Uiso 1 1 d D . .
H03B H 0.237(5) 0.489(6) 0.9313(18) 0.039(13) Uiso 1 1 d D . .
H04A H 0.056(5) 1.229(2) 1.0450(16) 0.057(16) Uiso 1 1 d D . .
H04B H 0.073(5) 1.266(4) 0.9223(15) 0.022(10) Uiso 1 1 d D . .
H05A H 0.599(5) 0.825(4) 1.206(3) 0.058(16) Uiso 1 1 d D . .
H05B H 0.4294(19) 1.002(4) 1.180(3) 0.042(13) Uiso 1 1 d D . .
H06A H -0.012(3) 0.927(5) 1.241(3) 0.046(14) Uiso 1 1 d D . .
H06B H 0.153(5) 0.748(4) 1.286(3) 0.051(15) Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O3 2.707(2) 2_667 ?
Ba1 O2 2.710(2) . ?
Ba1 O4 2.723(2) . ?
Ba1 O6 2.765(2) . ?
Ba1 O4 2.794(2) 2_577 ?
Ba1 O3 2.826(2) . ?
Ba1 O5 2.895(2) . ?
Ba1 N8 2.916(3) 2_667 ?
Ba1 O5 3.176(3) 2_677 ?
Ba1 Ba1 4.3889(10) 2_577 ?
Ba1 Ba1 4.4471(9) 2_667 ?
C1 O1 1.260(3) . ?
C1 N1 1.332(4) . ?
C1 N3 1.392(4) . ?
C4 N7 1.298(4) . ?
C4 N6 1.378(4) . ?
C4 H4 0.9500 . ?
O2 C3 1.254(3) . ?
N5 N4 1.248(3) . ?
N5 N6 1.370(3) . ?
N4 N3 1.376(3) . ?
N3 C2 1.381(4) . ?
N6 C3 1.412(4) . ?
N1 N2 1.410(3) . ?
N2 C2 1.297(4) . ?
N8 C3 1.339(4) . ?
N8 N7 1.411(3) . ?
N8 Ba1 2.916(2) 2_667 ?
C2 H2 0.9500 . ?
O3 Ba1 2.707(2) 2_667 ?
O3 H03A 0.836(10) . ?
O3 H03B 0.842(10) . ?
O4 Ba1 2.794(2) 2_577 ?
O4 H04A 0.848(9) . ?
O4 H04B 0.840(10) . ?
O5 Ba1 3.176(3) 2_677 ?
O5 H05A 0.833(10) . ?
O5 H05B 0.841(10) . ?
O6 H06A 0.836(10) . ?
O6 H06B 0.839(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ba1 O2 82.47(7) 2_667 . ?
O3 Ba1 O4 141.90(6) 2_667 . ?
O2 Ba1 O4 92.60(6) . . ?
O3 Ba1 O6 132.96(7) 2_667 . ?
O2 Ba1 O6 142.32(8) . . ?
O4 Ba1 O6 67.56(7) . . ?
O3 Ba1 O4 139.42(6) 2_667 2_577 ?
O2 Ba1 O4 77.89(7) . 2_577 ?
O4 Ba1 O4 74.62(7) . 2_577 ?
O6 Ba1 O4 66.31(7) . 2_577 ?
O3 Ba1 O3 73.05(7) 2_667 . ?
O2 Ba1 O3 64.74(6) . . ?
O4 Ba1 O3 137.95(7) . . ?
O6 Ba1 O3 108.37(7) . . ?
O4 Ba1 O3 66.49(6) 2_577 . ?
O3 Ba1 O5 79.04(7) 2_667 . ?
O2 Ba1 O5 133.12(7) . . ?
O4 Ba1 O5 77.16(6) . . ?
O6 Ba1 O5 75.39(8) . . ?
O4 Ba1 O5 138.74(6) 2_577 . ?
O3 Ba1 O5 144.29(6) . . ?
O3 Ba1 N8 70.59(7) 2_667 2_667 ?
O2 Ba1 N8 131.25(7) . 2_667 ?
O4 Ba1 N8 133.22(7) . 2_667 ?
O6 Ba1 N8 67.02(7) . 2_667 ?
O4 Ba1 N8 96.82(7) 2_577 2_667 ?
O3 Ba1 N8 68.79(7) . 2_667 ?
O5 Ba1 N8 81.30(7) . 2_667 ?
O3 Ba1 O5 74.70(6) 2_667 2_677 ?
O2 Ba1 O5 67.28(7) . 2_677 ?
O4 Ba1 O5 68.66(6) . 2_677 ?
O6 Ba1 O5 126.62(7) . 2_677 ?
O4 Ba1 O5 126.99(6) 2_577 2_677 ?
O3 Ba1 O5 124.53(6) . 2_677 ?
O5 Ba1 O5 66.39(7) . 2_677 ?
N8 Ba1 O5 136.18(7) 2_667 2_677 ?
O3 Ba1 Ba1 166.38(5) 2_667 2_577 ?
O2 Ba1 Ba1 83.95(5) . 2_577 ?
O4 Ba1 Ba1 37.87(5) . 2_577 ?
O6 Ba1 Ba1 60.48(5) . 2_577 ?
O4 Ba1 Ba1 36.75(4) 2_577 2_577 ?
O3 Ba1 Ba1 101.93(5) . 2_577 ?
O5 Ba1 Ba1 109.92(5) . 2_577 ?
N8 Ba1 Ba1 120.04(5) 2_667 2_577 ?
O5 Ba1 Ba1 99.05(4) 2_677 2_577 ?
O3 Ba1 Ba1 37.44(5) 2_667 2_667 ?
O2 Ba1 Ba1 69.45(5) . 2_667 ?
O4 Ba1 Ba1 161.99(4) . 2_667 ?
O6 Ba1 Ba1 127.96(5) . 2_667 ?
O4 Ba1 Ba1 102.05(4) 2_577 2_667 ?
O3 Ba1 Ba1 35.61(4) . 2_667 ?
O5 Ba1 Ba1 113.60(5) . 2_667 ?
N8 Ba1 Ba1 64.39(5) 2_667 2_667 ?
O5 Ba1 Ba1 101.51(4) 2_677 2_667 ?
Ba1 Ba1 Ba1 136.302(10) 2_577 2_667 ?
O1 C1 N1 128.5(3) . . ?
O1 C1 N3 124.1(3) . . ?
N1 C1 N3 107.4(2) . . ?
N7 C4 N6 109.1(3) . . ?
N7 C4 H4 125.5 . . ?
N6 C4 H4 125.5 . . ?
C3 O2 Ba1 133.20(19) . . ?
N4 N5 N6 110.6(2) . . ?
N5 N4 N3 111.3(2) . . ?
N4 N3 C2 132.8(2) . . ?
N4 N3 C1 120.2(2) . . ?
C2 N3 C1 106.8(2) . . ?
N5 N6 C4 131.3(2) . . ?
N5 N6 C3 121.6(2) . . ?
C4 N6 C3 107.1(2) . . ?
C1 N1 N2 108.2(2) . . ?
C2 N2 N1 108.0(2) . . ?
C3 N8 N7 107.8(2) . . ?
C3 N8 Ba1 133.15(19) . 2_667 ?
N7 N8 Ba1 117.67(17) . 2_667 ?
C4 N7 N8 109.1(2) . . ?
O2 C3 N8 130.2(3) . . ?
O2 C3 N6 122.8(3) . . ?
N8 C3 N6 106.9(2) . . ?
N2 C2 N3 109.6(3) . . ?
N2 C2 H2 125.2 . . ?
N3 C2 H2 125.2 . . ?
Ba1 O3 Ba1 106.95(7) 2_667 . ?
Ba1 O3 H03A 110(2) 2_667 . ?
Ba1 O3 H03A 106(2) . . ?
Ba1 O3 H03B 113(3) 2_667 . ?
Ba1 O3 H03B 110(3) . . ?
H03A O3 H03B 110.1(17) . . ?
Ba1 O4 Ba1 105.38(7) . 2_577 ?
Ba1 O4 H04A 115.9(10) . . ?
Ba1 O4 H04A 103(3) 2_577 . ?
Ba1 O4 H04B 116(2) . . ?
Ba1 O4 H04B 106(3) 2_577 . ?
H04A O4 H04B 109.2(16) . . ?
Ba1 O5 Ba1 113.61(7) . 2_677 ?
Ba1 O5 H05A 111(3) . . ?
Ba1 O5 H05A 115(4) 2_677 . ?
Ba1 O5 H05B 103.4(9) . . ?
Ba1 O5 H05B 102(2) 2_677 . ?
H05A O5 H05B 110.9(17) . . ?
Ba1 O6 H06A 139(3) . . ?
Ba1 O6 H06B 107(3) . . ?
H06A O6 H06B 110.6(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ba1 O2 C3 6.0(3) 2_667 . . . ?
O4 Ba1 O2 C3 148.1(3) . . . . ?
O6 Ba1 O2 C3 -156.4(3) . . . . ?
O4 Ba1 O2 C3 -138.3(3) 2_577 . . . ?
O3 Ba1 O2 C3 -68.7(3) . . . . ?
O5 Ba1 O2 C3 73.3(3) . . . . ?
N8 Ba1 O2 C3 -49.8(3) 2_667 . . . ?
O5 Ba1 O2 C3 82.5(3) 2_677 . . . ?
Ba1 Ba1 O2 C3 -175.0(3) 2_577 . . . ?
Ba1 Ba1 O2 C3 -30.3(3) 2_667 . . . ?
N6 N5 N4 N3 179.8(2) . . . . ?
N5 N4 N3 C2 3.4(5) . . . . ?
N5 N4 N3 C1 179.9(3) . . . . ?
O1 C1 N3 N4 2.1(4) . . . . ?
N1 C1 N3 N4 -178.6(3) . . . . ?
O1 C1 N3 C2 179.4(3) . . . . ?
N1 C1 N3 C2 -1.2(3) . . . . ?
N4 N5 N6 C4 -2.7(5) . . . . ?
N4 N5 N6 C3 178.5(3) . . . . ?
N7 C4 N6 N5 -179.2(3) . . . . ?
N7 C4 N6 C3 -0.4(4) . . . . ?
O1 C1 N1 N2 -179.6(3) . . . . ?
N3 C1 N1 N2 1.0(3) . . . . ?
C1 N1 N2 C2 -0.5(4) . . . . ?
N6 C4 N7 N8 0.4(4) . . . . ?
C3 N8 N7 C4 -0.2(4) . . . . ?
Ba1 N8 N7 C4 168.1(2) 2_667 . . . ?
Ba1 O2 C3 N8 24.7(5) . . . . ?
Ba1 O2 C3 N6 -155.0(2) . . . . ?
N7 N8 C3 O2 -179.8(3) . . . . ?
Ba1 N8 C3 O2 14.4(5) 2_667 . . . ?
N7 N8 C3 N6 0.0(3) . . . . ?
Ba1 N8 C3 N6 -165.8(2) 2_667 . . . ?
N5 N6 C3 O2 -1.0(5) . . . . ?
C4 N6 C3 O2 -179.9(3) . . . . ?
N5 N6 C3 N8 179.3(3) . . . . ?
C4 N6 C3 N8 0.3(3) . . . . ?
N1 N2 C2 N3 -0.3(4) . . . . ?
N4 N3 C2 N2 177.8(3) . . . . ?
C1 N3 C2 N2 1.0(4) . . . . ?
O3 Ba1 O3 Ba1 0.0 2_667 . . 2_667 ?
O2 Ba1 O3 Ba1 89.55(8) . . . 2_667 ?
O4 Ba1 O3 Ba1 152.94(7) . . . 2_667 ?
O6 Ba1 O3 Ba1 -130.50(8) . . . 2_667 ?
O4 Ba1 O3 Ba1 176.82(9) 2_577 . . 2_667 ?
O5 Ba1 O3 Ba1 -40.13(13) . . . 2_667 ?
N8 Ba1 O3 Ba1 -75.26(8) 2_667 . . 2_667 ?
O5 Ba1 O3 Ba1 57.01(9) 2_677 . . 2_667 ?
Ba1 Ba1 O3 Ba1 166.91(5) 2_577 . . 2_667 ?
O3 Ba1 O4 Ba1 157.78(8) 2_667 . . 2_577 ?
O2 Ba1 O4 Ba1 76.68(8) . . . 2_577 ?
O6 Ba1 O4 Ba1 -70.29(8) . . . 2_577 ?
O4 Ba1 O4 Ba1 0.0 2_577 . . 2_577 ?
O3 Ba1 O4 Ba1 22.64(12) . . . 2_577 ?
O5 Ba1 O4 Ba1 -149.58(8) . . . 2_577 ?
N8 Ba1 O4 Ba1 -84.87(11) 2_667 . . 2_577 ?
O5 Ba1 O4 Ba1 141.03(8) 2_677 . . 2_577 ?
Ba1 Ba1 O4 Ba1 81.60(16) 2_667 . . 2_577 ?
O3 Ba1 O5 Ba1 77.95(8) 2_667 . . 2_677 ?
O2 Ba1 O5 Ba1 9.32(12) . . . 2_677 ?
O4 Ba1 O5 Ba1 -72.08(8) . . . 2_677 ?
O6 Ba1 O5 Ba1 -141.89(9) . . . 2_677 ?
O4 Ba1 O5 Ba1 -119.83(9) 2_577 . . 2_677 ?
O3 Ba1 O5 Ba1 116.86(10) . . . 2_677 ?
N8 Ba1 O5 Ba1 149.72(8) 2_667 . . 2_677 ?
O5 Ba1 O5 Ba1 0.0 2_677 . . 2_677 ?
Ba1 Ba1 O5 Ba1 -91.38(7) 2_577 . . 2_677 ?
Ba1 Ba1 O5 Ba1 92.68(7) 2_667 . . 2_677 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        31.50
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.168
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bo4151
_database_code_depnum_ccdc_archive 'CCDC 1420255'
_audit_update_record             
;
2015-08-25 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H3 Cs N8 O3'
_chemical_formula_weight         344.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnna

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   6.772(2)
_cell_length_b                   13.756(5)
_cell_length_c                   10.340(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     963.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      30.98

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    3.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_T_max  0.8017
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8440
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         30.98
_reflns_number_total             1527
_reflns_number_gt                1445
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0164P)²+3.9091P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1527
_refine_ls_number_parameters     77
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.401
_refine_ls_restrained_S_all      1.399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.7500 0.5000 0.81012(4) 0.02200(12) Uani 1 2 d S . .
O1 O 0.5716(5) 0.6237(2) 1.0307(3) 0.0235(7) Uani 1 1 d . . .
O2 O 0.2500 0.5000 0.7829(4) 0.0255(9) Uani 1 2 d SU . .
C1 C 0.5128(6) 0.7087(3) 1.0261(4) 0.0174(8) Uani 1 1 d . . .
C2 C 0.4125(7) 0.8537(3) 0.9501(4) 0.0197(8) Uani 1 1 d . . .
H2 H 0.3774 0.9044 0.8920 0.024 Uiso 1 1 calc R . .
N1 N 0.4735(6) 0.7702(3) 1.1226(4) 0.0218(8) Uani 1 1 d . . .
H1N H 0.489(14) 0.756(10) 1.206(9) 0.026 Uiso 0.50 1 d P . .
N2 N 0.4085(6) 0.8604(3) 1.0748(4) 0.0240(8) Uani 1 1 d . . .
N3 N 0.4750(5) 0.7622(3) 0.9137(3) 0.0164(7) Uani 1 1 d . . .
N4 N 0.4839(5) 0.7185(3) 0.7937(3) 0.0170(7) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O1 3.091(3) 2_665 ?
Cs1 O1 3.091(3) . ?
Cs1 O1 3.217(3) 6_657 ?
Cs1 O1 3.217(3) 5_667 ?
Cs1 N2 3.280(4) 8_655 ?
Cs1 N2 3.280(4) 7_675 ?
Cs1 O2 3.3979(13) 2_565 ?
Cs1 O2 3.3979(13) 1_655 ?
Cs1 O2 3.3979(13) . ?
Cs1 O2 3.3979(13) 2_665 ?
Cs1 N4 3.509(4) 2_665 ?
Cs1 N4 3.509(4) . ?
O1 C1 1.236(5) . ?
O1 Cs1 3.217(3) 5_667 ?
O2 Cs1 3.3979(13) 1_455 ?
C1 N1 1.334(6) . ?
C1 N3 1.399(5) . ?
C1 Cs1 3.778(4) 5_667 ?
C2 N2 1.293(5) . ?
C2 N3 1.380(5) . ?
C2 H2 0.9500 . ?
N1 N2 1.407(5) . ?
N1 H1N 0.90(9) . ?
N2 Cs1 3.280(4) 7_576 ?
N3 N4 1.381(5) . ?
N4 N4 1.252(7) 4_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cs1 O1 84.93(12) 2_665 . ?
O1 Cs1 O1 69.46(10) 2_665 6_657 ?
O1 Cs1 O1 66.17(5) . 6_657 ?
O1 Cs1 O1 66.17(5) 2_665 5_667 ?
O1 Cs1 O1 69.46(10) . 5_667 ?
O1 Cs1 O1 118.45(12) 6_657 5_667 ?
O1 Cs1 N2 110.66(10) 2_665 8_655 ?
O1 Cs1 N2 137.86(10) . 8_655 ?
O1 Cs1 N2 155.62(9) 6_657 8_655 ?
O1 Cs1 N2 81.28(9) 5_667 8_655 ?
O1 Cs1 N2 137.86(10) 2_665 7_675 ?
O1 Cs1 N2 110.66(10) . 7_675 ?
O1 Cs1 N2 81.28(9) 6_657 7_675 ?
O1 Cs1 N2 155.62(9) 5_667 7_675 ?
N2 Cs1 N2 84.24(14) 8_655 7_675 ?
O1 Cs1 O2 116.78(9) 2_665 2_565 ?
O1 Cs1 O2 70.83(9) . 2_565 ?
O1 Cs1 O2 135.81(8) 6_657 2_565 ?
O1 Cs1 O2 50.77(8) 5_667 2_565 ?
N2 Cs1 O2 67.19(9) 8_655 2_565 ?
N2 Cs1 O2 105.36(9) 7_675 2_565 ?
O1 Cs1 O2 70.83(9) 2_665 1_655 ?
O1 Cs1 O2 116.77(9) . 1_655 ?
O1 Cs1 O2 50.77(8) 6_657 1_655 ?
O1 Cs1 O2 135.81(8) 5_667 1_655 ?
N2 Cs1 O2 105.36(9) 8_655 1_655 ?
N2 Cs1 O2 67.19(9) 7_675 1_655 ?
O2 Cs1 O2 170.51(15) 2_565 1_655 ?
O1 Cs1 O2 116.78(9) 2_665 . ?
O1 Cs1 O2 70.83(9) . . ?
O1 Cs1 O2 135.81(8) 6_657 . ?
O1 Cs1 O2 50.77(8) 5_667 . ?
N2 Cs1 O2 67.19(9) 8_655 . ?
N2 Cs1 O2 105.36(9) 7_675 . ?
O2 Cs1 O2 0.0 2_565 . ?
O2 Cs1 O2 170.51(15) 1_655 . ?
O1 Cs1 O2 70.83(9) 2_665 2_665 ?
O1 Cs1 O2 116.77(9) . 2_665 ?
O1 Cs1 O2 50.77(8) 6_657 2_665 ?
O1 Cs1 O2 135.81(8) 5_667 2_665 ?
N2 Cs1 O2 105.36(9) 8_655 2_665 ?
N2 Cs1 O2 67.19(9) 7_675 2_665 ?
O2 Cs1 O2 170.51(15) 2_565 2_665 ?
O2 Cs1 O2 0.00(15) 1_655 2_665 ?
O2 Cs1 O2 170.51(15) . 2_665 ?
O1 Cs1 N4 50.46(8) 2_665 2_665 ?
O1 Cs1 N4 135.08(8) . 2_665 ?
O1 Cs1 N4 97.48(9) 6_657 2_665 ?
O1 Cs1 N4 85.38(9) 5_667 2_665 ?
N2 Cs1 N4 68.33(10) 8_655 2_665 ?
N2 Cs1 N4 107.30(10) 7_675 2_665 ?
O2 Cs1 N4 120.52(6) 2_565 2_665 ?
O2 Cs1 N4 58.94(6) 1_655 2_665 ?
O2 Cs1 N4 120.52(6) . 2_665 ?
O2 Cs1 N4 58.94(6) 2_665 2_665 ?
O1 Cs1 N4 135.08(8) 2_665 . ?
O1 Cs1 N4 50.46(8) . . ?
O1 Cs1 N4 85.38(9) 6_657 . ?
O1 Cs1 N4 97.48(9) 5_667 . ?
N2 Cs1 N4 107.30(10) 8_655 . ?
N2 Cs1 N4 68.33(10) 7_675 . ?
O2 Cs1 N4 58.94(6) 2_565 . ?
O2 Cs1 N4 120.52(6) 1_655 . ?
O2 Cs1 N4 58.94(6) . . ?
O2 Cs1 N4 120.52(6) 2_665 . ?
N4 Cs1 N4 174.45(12) 2_665 . ?
C1 O1 Cs1 128.2(3) . . ?
C1 O1 Cs1 107.5(3) . 5_667 ?
Cs1 O1 Cs1 110.54(10) . 5_667 ?
O2 O2 Cs1 95(10) 2_565 1_455 ?
O2 O2 Cs1 95(10) 2_565 . ?
Cs1 O2 Cs1 170.51(15) 1_455 . ?
O1 C1 N1 129.4(4) . . ?
O1 C1 N3 126.0(4) . . ?
N1 C1 N3 104.5(4) . . ?
O1 C1 Cs1 54.3(2) . 5_667 ?
N1 C1 Cs1 93.0(3) . 5_667 ?
N3 C1 Cs1 133.3(3) . 5_667 ?
N2 C2 N3 110.1(4) . . ?
N2 C2 H2 125.0 . . ?
N3 C2 H2 125.0 . . ?
C1 N1 N2 111.0(3) . . ?
C1 N1 H1N 124(8) . . ?
N2 N1 H1N 125(8) . . ?
C2 N2 N1 106.3(4) . . ?
C2 N2 Cs1 142.0(3) . 7_576 ?
N1 N2 Cs1 111.0(2) . 7_576 ?
C2 N3 N4 131.0(4) . . ?
C2 N3 C1 108.0(3) . . ?
N4 N3 C1 120.6(4) . . ?
N4 N4 N3 110.3(5) 4_566 . ?
N4 N4 Cs1 128.9(3) 4_566 . ?
N3 N4 Cs1 110.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cs1 O1 C1 158.8(4) 2_665 . . . ?
O1 Cs1 O1 C1 89.0(4) 6_657 . . . ?
O1 Cs1 O1 C1 -134.8(4) 5_667 . . . ?
N2 Cs1 O1 C1 -85.8(4) 8_655 . . . ?
N2 Cs1 O1 C1 19.1(4) 7_675 . . . ?
O2 Cs1 O1 C1 -80.6(4) 2_565 . . . ?
O2 Cs1 O1 C1 93.2(4) 1_655 . . . ?
O2 Cs1 O1 C1 -80.6(4) . . . . ?
O2 Cs1 O1 C1 93.2(4) 2_665 . . . ?
N4 Cs1 O1 C1 165.0(3) 2_665 . . . ?
N4 Cs1 O1 C1 -15.5(3) . . . . ?
O1 Cs1 O1 Cs1 -66.42(8) 2_665 . . 5_667 ?
O1 Cs1 O1 Cs1 -136.19(12) 6_657 . . 5_667 ?
O1 Cs1 O1 Cs1 0.0 5_667 . . 5_667 ?
N2 Cs1 O1 Cs1 49.04(16) 8_655 . . 5_667 ?
N2 Cs1 O1 Cs1 153.92(10) 7_675 . . 5_667 ?
O2 Cs1 O1 Cs1 54.22(9) 2_565 . . 5_667 ?
O2 Cs1 O1 Cs1 -131.96(9) 1_655 . . 5_667 ?
O2 Cs1 O1 Cs1 54.22(9) . . . 5_667 ?
O2 Cs1 O1 Cs1 -131.96(9) 2_665 . . 5_667 ?
N4 Cs1 O1 Cs1 -60.17(16) 2_665 . . 5_667 ?
N4 Cs1 O1 Cs1 119.30(15) . . . 5_667 ?
O1 Cs1 O2 O2 -142(100) 2_665 . . 2_565 ?
O1 Cs1 O2 O2 144(100) . . . 2_565 ?
O1 Cs1 O2 O2 131(100) 6_657 . . 2_565 ?
O1 Cs1 O2 O2 -137(100) 5_667 . . 2_565 ?
N2 Cs1 O2 O2 -39(100) 8_655 . . 2_565 ?
N2 Cs1 O2 O2 37(100) 7_675 . . 2_565 ?
O2 Cs1 O2 O2 0.0(3) 1_655 . . 2_565 ?
O2 Cs1 O2 O2 0.0(3) 2_665 . . 2_565 ?
N4 Cs1 O2 O2 -84(100) 2_665 . . 2_565 ?
N4 Cs1 O2 O2 90(100) . . . 2_565 ?
O1 Cs1 O2 Cs1 38.07(7) 2_665 . . 1_455 ?
O1 Cs1 O2 Cs1 -35.65(6) . . . 1_455 ?
O1 Cs1 O2 Cs1 -49.36(10) 6_657 . . 1_455 ?
O1 Cs1 O2 Cs1 43.06(9) 5_667 . . 1_455 ?
N2 Cs1 O2 Cs1 140.58(8) 8_655 . . 1_455 ?
N2 Cs1 O2 Cs1 -142.63(8) 7_675 . . 1_455 ?
O2 Cs1 O2 Cs1 180(100) 2_565 . . 1_455 ?
O2 Cs1 O2 Cs1 180.0 1_655 . . 1_455 ?
O2 Cs1 O2 Cs1 180.0 2_665 . . 1_455 ?
N4 Cs1 O2 Cs1 96.05(8) 2_665 . . 1_455 ?
N4 Cs1 O2 Cs1 -90.39(8) . . . 1_455 ?
Cs1 O1 C1 N1 -164.7(4) . . . . ?
Cs1 O1 C1 N1 59.5(5) 5_667 . . . ?
Cs1 O1 C1 N3 14.4(6) . . . . ?
Cs1 O1 C1 N3 -121.4(4) 5_667 . . . ?
Cs1 O1 C1 Cs1 135.8(4) . . . 5_667 ?
O1 C1 N1 N2 -179.7(4) . . . . ?
N3 C1 N1 N2 1.1(5) . . . . ?
Cs1 C1 N1 N2 -135.2(3) 5_667 . . . ?
N3 C2 N2 N1 0.8(5) . . . . ?
N3 C2 N2 Cs1 -168.2(3) . . . 7_576 ?
C1 N1 N2 C2 -1.2(5) . . . . ?
C1 N1 N2 Cs1 171.6(3) . . . 7_576 ?
N2 C2 N3 N4 172.8(4) . . . . ?
N2 C2 N3 C1 -0.2(5) . . . . ?
O1 C1 N3 C2 -179.9(4) . . . . ?
N1 C1 N3 C2 -0.6(5) . . . . ?
Cs1 C1 N3 C2 108.0(4) 5_667 . . . ?
O1 C1 N3 N4 6.3(7) . . . . ?
N1 C1 N3 N4 -174.4(4) . . . . ?
Cs1 C1 N3 N4 -65.8(5) 5_667 . . . ?
C2 N3 N4 N4 20.7(5) . . . 4_566 ?
C1 N3 N4 N4 -167.1(3) . . . 4_566 ?
C2 N3 N4 Cs1 169.4(4) . . . . ?
C1 N3 N4 Cs1 -18.4(4) . . . . ?
O1 Cs1 N4 N4 148.6(3) 2_665 . . 4_566 ?
O1 Cs1 N4 N4 156.6(4) . . . 4_566 ?
O1 Cs1 N4 N4 94.0(3) 6_657 . . 4_566 ?
O1 Cs1 N4 N4 -147.9(3) 5_667 . . 4_566 ?
N2 Cs1 N4 N4 -64.8(3) 8_655 . . 4_566 ?
N2 Cs1 N4 N4 11.5(3) 7_675 . . 4_566 ?
O2 Cs1 N4 N4 -113.4(4) 2_565 . . 4_566 ?
O2 Cs1 N4 N4 55.6(4) 1_655 . . 4_566 ?
O2 Cs1 N4 N4 -113.4(4) . . . 4_566 ?
O2 Cs1 N4 N4 55.6(4) 2_665 . . 4_566 ?
N4 Cs1 N4 N4 -27.2(3) 2_665 . . 4_566 ?
O1 Cs1 N4 N3 7.3(3) 2_665 . . . ?
O1 Cs1 N4 N3 15.4(2) . . . . ?
O1 Cs1 N4 N3 -47.3(3) 6_657 . . . ?
O1 Cs1 N4 N3 70.8(3) 5_667 . . . ?
N2 Cs1 N4 N3 154.0(2) 8_655 . . . ?
N2 Cs1 N4 N3 -129.7(3) 7_675 . . . ?
O2 Cs1 N4 N3 105.4(3) 2_565 . . . ?
O2 Cs1 N4 N3 -85.7(3) 1_655 . . . ?
O2 Cs1 N4 N3 105.4(3) . . . . ?
O2 Cs1 N4 N3 -85.7(3) 2_665 . . . ?
N4 Cs1 N4 N3 -168.5(2) 2_665 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.98
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.134
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bo4148
_database_code_depnum_ccdc_archive 'CCDC 1420716'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H10 K2 N16 O6'
_chemical_formula_weight         504.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.345(4)
_cell_length_b                   10.332(3)
_cell_length_c                   12.600(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.748(3)
_cell_angle_gamma                90.00
_cell_volume                     1854.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      31.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8130
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22348
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         31.48
_reflns_number_total             6095
_reflns_number_gt                5129
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0617P)²+0.1944P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6095
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.28796(3) 0.38712(4) 0.35608(3) 0.01816(11) Uani 1 1 d . . .
K2 K 0.21160(3) 0.55224(4) 0.63371(3) 0.01937(11) Uani 1 1 d . . .
O1 O 0.32812(9) 0.36285(12) 0.57857(11) 0.0193(3) Uani 1 1 d . . .
O2 O 0.58379(9) -0.19855(12) 0.64593(11) 0.0212(3) Uani 1 1 d . . .
O3 O -0.08391(9) 0.63325(13) 0.35634(12) 0.0217(3) Uani 1 1 d . . .
O4 O 0.17257(9) 1.19412(12) 0.39714(12) 0.0211(3) Uani 1 1 d . . .
O5 O 0.20786(11) 0.35487(15) 0.15028(13) 0.0244(3) Uani 1 1 d . . .
O6 O 0.29032(11) 0.51741(15) 0.84304(13) 0.0256(3) Uani 1 1 d . . .
N1 N 0.47838(11) 0.45077(14) 0.61814(13) 0.0175(3) Uani 1 1 d . . .
N2 N 0.56959(11) 0.40352(14) 0.63906(13) 0.0173(3) Uani 1 1 d . . .
N3 N 0.46827(10) 0.24379(13) 0.61308(12) 0.0144(3) Uani 1 1 d . . .
N4 N 0.42480(10) 0.12483(13) 0.60775(12) 0.0150(3) Uani 1 1 d . . .
N5 N 0.48378(10) 0.03562(13) 0.61885(12) 0.0145(3) Uani 1 1 d . . .
N6 N 0.44212(10) -0.08284(13) 0.61369(12) 0.0146(3) Uani 1 1 d . . .
N7 N 0.43524(11) -0.29475(14) 0.62319(13) 0.0186(3) Uani 1 1 d . . .
N8 N 0.34289(11) -0.24524(15) 0.60538(14) 0.0211(3) Uani 1 1 d . . .
N9 N 0.06536(11) 0.53836(14) 0.38367(13) 0.0193(3) Uani 1 1 d . . .
N10 N 0.15697(11) 0.58969(15) 0.39698(13) 0.0200(3) Uani 1 1 d . . .
N11 N 0.05722(10) 0.75022(13) 0.37596(12) 0.0140(3) Uani 1 1 d . . .
N12 N 0.01530(10) 0.86814(13) 0.37173(12) 0.0151(3) Uani 1 1 d . . .
N13 N 0.07446(10) 0.95739(14) 0.38045(12) 0.0161(3) Uani 1 1 d . . .
N14 N 0.03142(10) 1.07594(13) 0.37942(12) 0.0141(3) Uani 1 1 d . . .
N15 N 0.02181(11) 1.28316(14) 0.38329(13) 0.0173(3) Uani 1 1 d . . .
N16 N -0.07004(11) 1.23638(14) 0.37065(13) 0.0176(3) Uani 1 1 d . . .
C1 C 0.41431(13) 0.35629(16) 0.60125(14) 0.0151(3) Uani 1 1 d . . .
C2 C 0.56175(12) 0.27848(17) 0.63562(14) 0.0163(3) Uani 1 1 d . . .
H2 H 0.6127 0.2194 0.6469 0.020 Uiso 1 1 calc R . .
C3 C 0.49604(13) -0.19680(16) 0.62922(14) 0.0158(3) Uani 1 1 d . . .
C4 C 0.34883(13) -0.11975(17) 0.60061(15) 0.0186(4) Uani 1 1 d . . .
H4 H 0.2969 -0.0622 0.5898 0.022 Uiso 1 1 calc R . .
C5 C 0.00355(13) 0.63529(16) 0.37120(14) 0.0158(3) Uani 1 1 d . . .
C6 C 0.15109(13) 0.71483(17) 0.39215(15) 0.0181(3) Uani 1 1 d . . .
H6 H 0.2028 0.7729 0.3986 0.022 Uiso 1 1 calc R . .
C7 C 0.08657(13) 1.18849(16) 0.38789(14) 0.0160(3) Uani 1 1 d . . .
C8 C -0.06229(12) 1.11096(16) 0.36863(14) 0.0159(3) Uani 1 1 d . . .
H8 H -0.1135 1.0521 0.3609 0.019 Uiso 1 1 calc R . .
H15 H 0.041(2) 1.383(3) 0.390(2) 0.057(9) Uiso 1 1 d . . .
H05A H 0.2477(19) 0.321(3) 0.121(2) 0.045(9) Uiso 1 1 d . . .
H05B H 0.162(2) 0.308(3) 0.145(2) 0.053(9) Uiso 1 1 d . . .
H1 H 0.460(2) 0.549(3) 0.617(2) 0.066(10) Uiso 1 1 d . . .
H06A H 0.2425(19) 0.475(3) 0.866(2) 0.043(8) Uiso 1 1 d . . .
H06B H 0.338(2) 0.474(3) 0.849(2) 0.052(9) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O4 2.6806(14) 1_545 ?
K1 O2 2.6820(14) 3_656 ?
K1 O5 2.7304(18) . ?
K1 O1 2.8062(17) . ?
K1 N10 2.8991(17) . ?
K1 N2 2.9714(16) 3_666 ?
K1 C1 3.408(2) . ?
K1 K2 4.1533(11) . ?
K1 H05A 3.03(3) . ?
K2 O3 2.6642(14) 3_566 ?
K2 O1 2.7165(14) . ?
K2 O6 2.7680(18) . ?
K2 N8 2.8656(17) 1_565 ?
K2 N16 2.9783(16) 3_576 ?
K2 N10 3.0186(19) . ?
K2 C6 3.496(2) . ?
K2 H06A 3.01(3) . ?
O1 C1 1.238(2) . ?
O2 C3 1.252(2) . ?
O2 K1 2.6820(14) 3_656 ?
O3 C5 1.247(2) . ?
O3 K2 2.6642(14) 3_566 ?
O4 C7 1.227(2) . ?
O4 K1 2.6806(14) 1_565 ?
O5 H05A 0.80(3) . ?
O5 H05B 0.82(3) . ?
O6 H06A 0.89(3) . ?
O6 H06B 0.82(3) . ?
N1 C1 1.341(2) . ?
N1 N2 1.393(2) . ?
N1 H1 1.05(3) . ?
N2 C2 1.297(2) . ?
N2 K1 2.9714(16) 3_666 ?
N3 N4 1.3763(19) . ?
N3 C2 1.385(2) . ?
N3 C1 1.395(2) . ?
N4 N5 1.2479(19) . ?
N5 N6 1.3603(19) . ?
N6 C4 1.383(2) . ?
N6 C3 1.410(2) . ?
N7 C3 1.332(2) . ?
N7 N8 1.413(2) . ?
N8 C4 1.301(2) . ?
N8 K2 2.8656(17) 1_545 ?
N9 C5 1.335(2) . ?
N9 N10 1.409(2) . ?
N10 C6 1.297(2) . ?
N11 N12 1.3570(19) . ?
N11 C6 1.387(2) . ?
N11 C5 1.413(2) . ?
N12 N13 1.249(2) . ?
N13 N14 1.3711(19) . ?
N14 C8 1.383(2) . ?
N14 C7 1.403(2) . ?
N15 C7 1.345(2) . ?
N15 N16 1.395(2) . ?
N15 H15 1.06(3) . ?
N16 C8 1.301(2) . ?
N16 K2 2.9783(16) 3_576 ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 K1 O2 84.33(5) 1_545 3_656 ?
O4 K1 O5 83.80(5) 1_545 . ?
O2 K1 O5 96.60(5) 3_656 . ?
O4 K1 O1 78.44(4) 1_545 . ?
O2 K1 O1 83.34(4) 3_656 . ?
O5 K1 O1 162.17(5) . . ?
O4 K1 N10 94.30(5) 1_545 . ?
O2 K1 N10 170.35(5) 3_656 . ?
O5 K1 N10 92.74(5) . . ?
O1 K1 N10 87.03(4) . . ?
O4 K1 N2 167.51(5) 1_545 3_666 ?
O2 K1 N2 93.34(5) 3_656 3_666 ?
O5 K1 N2 108.67(5) . 3_666 ?
O1 K1 N2 89.11(4) . 3_666 ?
N10 K1 N2 85.94(5) . 3_666 ?
O4 K1 C1 91.73(5) 1_545 . ?
O2 K1 C1 69.41(4) 3_656 . ?
O5 K1 C1 165.72(5) . . ?
O1 K1 C1 20.14(4) . . ?
N10 K1 C1 101.13(5) . . ?
N2 K1 C1 76.00(4) 3_666 . ?
O4 K1 K2 85.01(4) 1_545 . ?
O2 K1 K2 123.75(3) 3_656 . ?
O5 K1 K2 136.62(4) . . ?
O1 K1 K2 40.42(3) . . ?
N10 K1 K2 46.61(3) . . ?
N2 K1 K2 86.12(3) 3_666 . ?
C1 K1 K2 55.92(3) . . ?
O4 K1 H05A 88.2(5) 1_545 . ?
O2 K1 H05A 83.0(6) 3_656 . ?
O5 K1 H05A 14.8(5) . . ?
O1 K1 H05A 161.8(6) . . ?
N10 K1 H05A 106.5(6) . . ?
N2 K1 H05A 103.7(5) 3_666 . ?
C1 K1 H05A 152.3(6) . . ?
K2 K1 H05A 151.4(6) . . ?
O3 K2 O1 86.62(5) 3_566 . ?
O3 K2 O6 93.87(5) 3_566 . ?
O1 K2 O6 87.46(5) . . ?
O3 K2 N8 175.38(5) 3_566 1_565 ?
O1 K2 N8 93.49(5) . 1_565 ?
O6 K2 N8 90.75(5) . 1_565 ?
O3 K2 N16 93.29(5) 3_566 3_576 ?
O1 K2 N16 164.21(5) . 3_576 ?
O6 K2 N16 108.29(5) . 3_576 ?
N8 K2 N16 85.35(5) 1_565 3_576 ?
O3 K2 N10 92.21(5) 3_566 . ?
O1 K2 N10 86.31(4) . . ?
O6 K2 N10 171.02(5) . . ?
N8 K2 N10 83.19(5) 1_565 . ?
N16 K2 N10 77.91(4) 3_576 . ?
O3 K2 C6 106.55(5) 3_566 . ?
O1 K2 C6 102.75(5) . . ?
O6 K2 C6 157.51(5) . . ?
N8 K2 C6 68.91(5) 1_565 . ?
N16 K2 C6 62.13(4) 3_576 . ?
N10 K2 C6 21.39(4) . . ?
O3 K2 K1 89.71(3) 3_566 . ?
O1 K2 K1 42.05(3) . . ?
O6 K2 K1 129.11(4) . . ?
N8 K2 K1 87.29(4) 1_565 . ?
N16 K2 K1 122.17(3) 3_576 . ?
N10 K2 K1 44.26(3) . . ?
C6 K2 K1 61.77(4) . . ?
O3 K2 H06A 77.7(6) 3_566 . ?
O1 K2 H06A 91.8(5) . . ?
O6 K2 H06A 17.1(5) . . ?
N8 K2 H06A 106.9(6) 1_565 . ?
N16 K2 H06A 103.6(5) 3_576 . ?
N10 K2 H06A 169.8(6) . . ?
C6 K2 H06A 165.0(5) . . ?
K1 K2 H06A 133.2(5) . . ?
C1 O1 K2 127.48(11) . . ?
C1 O1 K1 108.53(11) . . ?
K2 O1 K1 97.52(4) . . ?
C3 O2 K1 133.34(11) . 3_656 ?
C5 O3 K2 133.67(11) . 3_566 ?
C7 O4 K1 130.82(11) . 1_565 ?
K1 O5 H05A 104(2) . . ?
K1 O5 H05B 113(2) . . ?
H05A O5 H05B 109(3) . . ?
K2 O6 H06A 97.2(17) . . ?
K2 O6 H06B 114(2) . . ?
H06A O6 H06B 112(3) . . ?
C1 N1 N2 112.71(14) . . ?
C1 N1 H1 122.2(17) . . ?
N2 N1 H1 125.0(17) . . ?
C2 N2 N1 105.49(15) . . ?
C2 N2 K1 141.49(12) . 3_666 ?
N1 N2 K1 112.17(10) . 3_666 ?
N4 N3 C2 131.56(14) . . ?
N4 N3 C1 119.77(14) . . ?
C2 N3 C1 108.54(14) . . ?
N5 N4 N3 110.90(14) . . ?
N4 N5 N6 111.77(14) . . ?
N5 N6 C4 131.88(14) . . ?
N5 N6 C3 120.94(14) . . ?
C4 N6 C3 107.08(14) . . ?
C3 N7 N8 109.22(14) . . ?
C4 N8 N7 107.62(15) . . ?
C4 N8 K2 141.35(13) . 1_545 ?
N7 N8 K2 109.48(10) . 1_545 ?
C5 N9 N10 109.21(14) . . ?
C6 N10 N9 108.37(15) . . ?
C6 N10 K1 138.72(13) . . ?
N9 N10 K1 108.79(10) . . ?
C6 N10 K2 100.50(12) . . ?
N9 N10 K2 101.51(11) . . ?
K1 N10 K2 89.13(5) . . ?
N12 N11 C6 131.35(14) . . ?
N12 N11 C5 121.08(14) . . ?
C6 N11 C5 107.42(14) . . ?
N13 N12 N11 111.46(14) . . ?
N12 N13 N14 110.98(14) . . ?
N13 N14 C8 131.75(14) . . ?
N13 N14 C7 119.37(14) . . ?
C8 N14 C7 108.86(14) . . ?
C7 N15 N16 113.02(14) . . ?
C7 N15 H15 122.1(15) . . ?
N16 N15 H15 124.8(15) . . ?
C8 N16 N15 105.40(15) . . ?
C8 N16 K2 142.16(12) . 3_576 ?
N15 N16 K2 112.39(10) . 3_576 ?
O1 C1 N1 130.12(16) . . ?
O1 C1 N3 126.66(16) . . ?
N1 C1 N3 103.21(15) . . ?
O1 C1 K1 51.33(9) . . ?
N1 C1 K1 110.95(11) . . ?
N3 C1 K1 113.84(11) . . ?
N2 C2 N3 110.04(16) . . ?
N2 C2 H2 125.0 . . ?
N3 C2 H2 125.0 . . ?
O2 C3 N7 129.58(16) . . ?
O2 C3 N6 124.05(15) . . ?
N7 C3 N6 106.37(15) . . ?
N8 C4 N6 109.70(16) . . ?
N8 C4 H4 125.1 . . ?
N6 C4 H4 125.1 . . ?
O3 C5 N9 130.38(16) . . ?
O3 C5 N11 123.68(15) . . ?
N9 C5 N11 105.94(15) . . ?
N10 C6 N11 109.06(16) . . ?
N10 C6 K2 58.11(10) . . ?
N11 C6 K2 113.09(11) . . ?
N10 C6 H6 125.5 . . ?
N11 C6 H6 125.5 . . ?
K2 C6 H6 96.7 . . ?
O4 C7 N15 130.62(16) . . ?
O4 C7 N14 126.73(16) . . ?
N15 C7 N14 102.65(14) . . ?
N16 C8 N14 110.06(15) . . ?
N16 C8 H8 125.0 . . ?
N14 C8 H8 125.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 K1 K2 O3 -7.25(4) 1_545 . . 3_566 ?
O2 K1 K2 O3 -87.03(5) 3_656 . . 3_566 ?
O5 K1 K2 O3 68.26(6) . . . 3_566 ?
O1 K1 K2 O3 -85.27(6) . . . 3_566 ?
N10 K1 K2 O3 93.47(6) . . . 3_566 ?
N2 K1 K2 O3 -178.45(4) 3_666 . . 3_566 ?
C1 K1 K2 O3 -102.74(5) . . . 3_566 ?
O4 K1 K2 O1 78.01(6) 1_545 . . . ?
O2 K1 K2 O1 -1.76(5) 3_656 . . . ?
O5 K1 K2 O1 153.53(7) . . . . ?
N10 K1 K2 O1 178.74(6) . . . . ?
N2 K1 K2 O1 -93.18(6) 3_666 . . . ?
C1 K1 K2 O1 -17.48(5) . . . . ?
O4 K1 K2 O6 87.50(6) 1_545 . . . ?
O2 K1 K2 O6 7.72(6) 3_656 . . . ?
O5 K1 K2 O6 163.01(7) . . . . ?
O1 K1 K2 O6 9.48(6) . . . . ?
N10 K1 K2 O6 -171.78(6) . . . . ?
N2 K1 K2 O6 -83.70(6) 3_666 . . . ?
C1 K1 K2 O6 -7.99(6) . . . . ?
O4 K1 K2 N8 176.26(4) 1_545 . . 1_565 ?
O2 K1 K2 N8 96.49(5) 3_656 . . 1_565 ?
O5 K1 K2 N8 -108.22(6) . . . 1_565 ?
O1 K1 K2 N8 98.25(6) . . . 1_565 ?
N10 K1 K2 N8 -83.01(6) . . . 1_565 ?
N2 K1 K2 N8 5.07(5) 3_666 . . 1_565 ?
C1 K1 K2 N8 80.78(5) . . . 1_565 ?
O4 K1 K2 N16 -100.96(5) 1_545 . . 3_576 ?
O2 K1 K2 N16 179.27(5) 3_656 . . 3_576 ?
O5 K1 K2 N16 -25.44(7) . . . 3_576 ?
O1 K1 K2 N16 -178.97(6) . . . 3_576 ?
N10 K1 K2 N16 -0.23(6) . . . 3_576 ?
N2 K1 K2 N16 87.85(5) 3_666 . . 3_576 ?
C1 K1 K2 N16 163.55(5) . . . 3_576 ?
O4 K1 K2 N10 -100.72(6) 1_545 . . . ?
O2 K1 K2 N10 179.51(6) 3_656 . . . ?
O5 K1 K2 N10 -25.21(7) . . . . ?
O1 K1 K2 N10 -178.74(6) . . . . ?
N2 K1 K2 N10 88.08(6) 3_666 . . . ?
C1 K1 K2 N10 163.79(6) . . . . ?
O4 K1 K2 C6 -116.29(5) 1_545 . . . ?
O2 K1 K2 C6 163.94(5) 3_656 . . . ?
O5 K1 K2 C6 -40.77(6) . . . . ?
O1 K1 K2 C6 165.70(5) . . . . ?
N10 K1 K2 C6 -15.56(6) . . . . ?
N2 K1 K2 C6 72.52(5) 3_666 . . . ?
C1 K1 K2 C6 148.23(5) . . . . ?
O3 K2 O1 C1 -146.33(15) 3_566 . . . ?
O6 K2 O1 C1 -52.30(15) . . . . ?
N8 K2 O1 C1 38.30(15) 1_565 . . . ?
N16 K2 O1 C1 123.55(18) 3_576 . . . ?
N10 K2 O1 C1 121.23(15) . . . . ?
C6 K2 O1 C1 107.45(15) . . . . ?
K1 K2 O1 C1 120.35(16) . . . . ?
O3 K2 O1 K1 93.32(5) 3_566 . . . ?
O6 K2 O1 K1 -172.65(5) . . . . ?
N8 K2 O1 K1 -82.05(5) 1_565 . . . ?
N16 K2 O1 K1 3.21(18) 3_576 . . . ?
N10 K2 O1 K1 0.88(4) . . . . ?
C6 K2 O1 K1 -12.89(5) . . . . ?
O4 K1 O1 C1 130.32(11) 1_545 . . . ?
O2 K1 O1 C1 44.77(11) 3_656 . . . ?
O5 K1 O1 C1 135.62(15) . . . . ?
N10 K1 O1 C1 -134.67(11) . . . . ?
N2 K1 O1 C1 -48.69(11) 3_666 . . . ?
K2 K1 O1 C1 -133.75(13) . . . . ?
O4 K1 O1 K2 -95.92(5) 1_545 . . . ?
O2 K1 O1 K2 178.53(4) 3_656 . . . ?
O5 K1 O1 K2 -90.62(15) . . . . ?
N10 K1 O1 K2 -0.92(4) . . . . ?
N2 K1 O1 K2 85.06(5) 3_666 . . . ?
C1 K1 O1 K2 133.75(12) . . . . ?
C1 N1 N2 C2 -0.3(2) . . . . ?
C1 N1 N2 K1 171.43(12) . . . 3_666 ?
C2 N3 N4 N5 -5.3(3) . . . . ?
C1 N3 N4 N5 179.28(15) . . . . ?
N3 N4 N5 N6 -179.93(14) . . . . ?
N4 N5 N6 C4 -1.3(3) . . . . ?
N4 N5 N6 C3 -177.07(15) . . . . ?
C3 N7 N8 C4 0.2(2) . . . . ?
C3 N7 N8 K2 -168.79(12) . . . 1_545 ?
C5 N9 N10 C6 -0.3(2) . . . . ?
C5 N9 N10 K1 -162.03(12) . . . . ?
C5 N9 N10 K2 104.94(13) . . . . ?
O4 K1 N10 C6 -176.0(2) 1_545 . . . ?
O2 K1 N10 C6 102.5(3) 3_656 . . . ?
O5 K1 N10 C6 -92.0(2) . . . . ?
O1 K1 N10 C6 105.8(2) . . . . ?
N2 K1 N10 C6 16.5(2) 3_666 . . . ?
C1 K1 N10 C6 91.4(2) . . . . ?
K2 K1 N10 C6 105.0(2) . . . . ?
O4 K1 N10 N9 -22.88(12) 1_545 . . . ?
O2 K1 N10 N9 -104.3(3) 3_656 . . . ?
O5 K1 N10 N9 61.10(12) . . . . ?
O1 K1 N10 N9 -101.05(12) . . . . ?
N2 K1 N10 N9 169.64(12) 3_666 . . . ?
C1 K1 N10 N9 -115.50(11) . . . . ?
K2 K1 N10 N9 -101.87(12) . . . . ?
O4 K1 N10 K2 78.99(5) 1_545 . . . ?
O2 K1 N10 K2 -2.5(3) 3_656 . . . ?
O5 K1 N10 K2 162.97(5) . . . . ?
O1 K1 N10 K2 0.82(4) . . . . ?
N2 K1 N10 K2 -88.49(5) 3_666 . . . ?
C1 K1 N10 K2 -13.63(5) . . . . ?
O3 K2 N10 C6 133.09(12) 3_566 . . . ?
O1 K2 N10 C6 -140.45(12) . . . . ?
O6 K2 N10 C6 -94.3(3) . . . . ?
N8 K2 N10 C6 -46.48(12) 1_565 . . . ?
N16 K2 N10 C6 40.20(12) 3_576 . . . ?
K1 K2 N10 C6 -139.60(14) . . . . ?
O3 K2 N10 N9 21.69(10) 3_566 . . . ?
O1 K2 N10 N9 108.15(10) . . . . ?
O6 K2 N10 N9 154.3(3) . . . . ?
N8 K2 N10 N9 -157.88(10) 1_565 . . . ?
N16 K2 N10 N9 -71.20(10) 3_576 . . . ?
C6 K2 N10 N9 -111.40(16) . . . . ?
K1 K2 N10 N9 109.00(11) . . . . ?
O3 K2 N10 K1 -87.31(5) 3_566 . . . ?
O1 K2 N10 K1 -0.85(4) . . . . ?
O6 K2 N10 K1 45.3(3) . . . . ?
N8 K2 N10 K1 93.12(5) 1_565 . . . ?
N16 K2 N10 K1 179.80(5) 3_576 . . . ?
C6 K2 N10 K1 139.60(14) . . . . ?
C6 N11 N12 N13 2.9(3) . . . . ?
C5 N11 N12 N13 177.91(15) . . . . ?
N11 N12 N13 N14 -178.12(14) . . . . ?
N12 N13 N14 C8 -1.5(3) . . . . ?
N12 N13 N14 C7 -179.70(15) . . . . ?
C7 N15 N16 C8 0.7(2) . . . . ?
C7 N15 N16 K2 178.55(12) . . . 3_576 ?
K2 O1 C1 N1 -29.9(3) . . . . ?
K1 O1 C1 N1 85.7(2) . . . . ?
K2 O1 C1 N3 151.63(14) . . . . ?
K1 O1 C1 N3 -92.84(18) . . . . ?
K2 O1 C1 K1 -115.53(14) . . . . ?
N2 N1 C1 O1 -178.28(18) . . . . ?
N2 N1 C1 N3 0.5(2) . . . . ?
N2 N1 C1 K1 -121.82(12) . . . . ?
N4 N3 C1 O1 -5.3(3) . . . . ?
C2 N3 C1 O1 178.37(17) . . . . ?
N4 N3 C1 N1 175.90(15) . . . . ?
C2 N3 C1 N1 -0.45(19) . . . . ?
N4 N3 C1 K1 -63.75(17) . . . . ?
C2 N3 C1 K1 119.89(12) . . . . ?
O4 K1 C1 O1 -48.36(11) 1_545 . . . ?
O2 K1 C1 O1 -131.64(12) 3_656 . . . ?
O5 K1 C1 O1 -119.7(2) . . . . ?
N10 K1 C1 O1 46.37(12) . . . . ?
N2 K1 C1 O1 129.28(11) 3_666 . . . ?
K2 K1 C1 O1 34.44(10) . . . . ?
O4 K1 C1 N1 -173.62(12) 1_545 . . . ?
O2 K1 C1 N1 103.10(12) 3_656 . . . ?
O5 K1 C1 N1 115.0(2) . . . . ?
O1 K1 C1 N1 -125.26(18) . . . . ?
N10 K1 C1 N1 -78.89(12) . . . . ?
N2 K1 C1 N1 4.02(11) 3_666 . . . ?
K2 K1 C1 N1 -90.83(12) . . . . ?
O4 K1 C1 N3 70.49(12) 1_545 . . . ?
O2 K1 C1 N3 -12.80(11) 3_656 . . . ?
O5 K1 C1 N3 -0.9(3) . . . . ?
O1 K1 C1 N3 118.85(17) . . . . ?
N10 K1 C1 N3 165.22(11) . . . . ?
N2 K1 C1 N3 -111.87(12) 3_666 . . . ?
K2 K1 C1 N3 153.28(13) . . . . ?
N1 N2 C2 N3 0.0(2) . . . . ?
K1 N2 C2 N3 -167.68(13) 3_666 . . . ?
N4 N3 C2 N2 -175.49(17) . . . . ?
C1 N3 C2 N2 0.3(2) . . . . ?
K1 O2 C3 N7 13.7(3) 3_656 . . . ?
K1 O2 C3 N6 -166.93(12) 3_656 . . . ?
N8 N7 C3 O2 178.68(18) . . . . ?
N8 N7 C3 N6 -0.76(19) . . . . ?
N5 N6 C3 O2 -1.7(3) . . . . ?
C4 N6 C3 O2 -178.43(17) . . . . ?
N5 N6 C3 N7 177.76(15) . . . . ?
C4 N6 C3 N7 1.05(19) . . . . ?
N7 N8 C4 N6 0.5(2) . . . . ?
K2 N8 C4 N6 163.72(14) 1_545 . . . ?
N5 N6 C4 N8 -177.18(18) . . . . ?
C3 N6 C4 N8 -1.0(2) . . . . ?
K2 O3 C5 N9 10.5(3) 3_566 . . . ?
K2 O3 C5 N11 -170.74(12) 3_566 . . . ?
N10 N9 C5 O3 179.31(19) . . . . ?
N10 N9 C5 N11 0.4(2) . . . . ?
N12 N11 C5 O3 4.6(3) . . . . ?
C6 N11 C5 O3 -179.34(17) . . . . ?
N12 N11 C5 N9 -176.39(15) . . . . ?
C6 N11 C5 N9 -0.4(2) . . . . ?
N9 N10 C6 N11 0.1(2) . . . . ?
K1 N10 C6 N11 153.31(14) . . . . ?
K2 N10 C6 N11 -105.88(13) . . . . ?
N9 N10 C6 K2 105.99(14) . . . . ?
K1 N10 C6 K2 -100.81(18) . . . . ?
N12 N11 C6 N10 175.63(17) . . . . ?
C5 N11 C6 N10 0.2(2) . . . . ?
N12 N11 C6 K2 113.03(17) . . . . ?
C5 N11 C6 K2 -62.44(15) . . . . ?
O3 K2 C6 N10 -49.58(12) 3_566 . . . ?
O1 K2 C6 N10 40.66(12) . . . . ?
O6 K2 C6 N10 155.99(13) . . . . ?
N8 K2 C6 N10 129.49(13) 1_565 . . . ?
N16 K2 C6 N10 -134.45(13) 3_576 . . . ?
K1 K2 C6 N10 30.89(11) . . . . ?
O3 K2 C6 N11 49.21(12) 3_566 . . . ?
O1 K2 C6 N11 139.45(11) . . . . ?
O6 K2 C6 N11 -105.22(15) . . . . ?
N8 K2 C6 N11 -131.72(13) 1_565 . . . ?
N16 K2 C6 N11 -35.66(11) 3_576 . . . ?
N10 K2 C6 N11 98.79(17) . . . . ?
K1 K2 C6 N11 129.68(12) . . . . ?
K1 O4 C7 N15 -21.1(3) 1_565 . . . ?
K1 O4 C7 N14 158.97(13) 1_565 . . . ?
N16 N15 C7 O4 179.00(19) . . . . ?
N16 N15 C7 N14 -1.04(19) . . . . ?
N13 N14 C7 O4 -0.5(3) . . . . ?
C8 N14 C7 O4 -179.09(18) . . . . ?
N13 N14 C7 N15 179.57(15) . . . . ?
C8 N14 C7 N15 0.95(19) . . . . ?
N15 N16 C8 N14 -0.1(2) . . . . ?
K2 N16 C8 N14 -176.77(13) 3_576 . . . ?
N13 N14 C8 N16 -178.95(17) . . . . ?
C7 N14 C8 N16 -0.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        31.48
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.094
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bo4294
_database_code_depnum_ccdc_archive 'CCDC 1435798'
_audit_update_record             
;
2015-11-08 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H26 Mg N16 O14'
_chemical_formula_weight         594.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.528(5)
_cell_length_b                   10.445(3)
_cell_length_c                   12.557(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.294(2)
_cell_angle_gamma                90.00
_cell_volume                     2402.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.9678
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11865
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         31.49
_reflns_number_total             3922
_reflns_number_gt                3107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0586P)²+0.1630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3922
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.2500 0.7500 0.0000 0.01371(13) Uani 1 2 d S . .
O1 O -0.05056(5) 0.48056(8) 0.10426(8) 0.02029(19) Uani 1 1 d . . .
O2 O 0.15832(5) 1.02067(8) 0.20982(7) 0.01671(17) Uani 1 1 d . . .
O3 O 0.24129(5) 0.80828(9) 0.15505(8) 0.01866(18) Uani 1 1 d . . .
O4 O 0.26404(5) 0.56509(8) 0.06066(8) 0.01941(18) Uani 1 1 d . . .
O5 O 0.36169(5) 0.76919(9) 0.06746(8) 0.02048(19) Uani 1 1 d . . .
O6 O 0.22159(5) 1.13160(9) 0.07461(9) 0.0232(2) Uani 1 1 d . . .
O7 O 0.36020(5) 0.20461(10) 0.08699(9) 0.0248(2) Uani 1 1 d . . .
N1 N 0.06501(5) 0.38437(10) 0.15255(9) 0.0166(2) Uani 1 1 d . . .
N2 N 0.13615(5) 0.42809(10) 0.18133(9) 0.0182(2) Uani 1 1 d . . .
N3 N 0.06057(5) 0.59011(8) 0.14727(8) 0.01391(19) Uani 1 1 d . . .
N4 N 0.02899(5) 0.70971(8) 0.13639(8) 0.01479(19) Uani 1 1 d . . .
N5 N 0.07681(5) 0.79534(9) 0.15900(8) 0.01342(19) Uani 1 1 d . . .
N6 N 0.04584(5) 0.91416(8) 0.14946(8) 0.01231(18) Uani 1 1 d . . .
N7 N 0.04393(5) 1.12409(9) 0.14716(8) 0.01503(19) Uani 1 1 d . . .
N8 N -0.02813(5) 1.07742(9) 0.10953(8) 0.01554(19) Uani 1 1 d . . .
C1 C 0.01679(6) 0.48137(10) 0.13158(10) 0.0142(2) Uani 1 1 d . . .
C2 C 0.13253(6) 0.55186(12) 0.17740(10) 0.0171(2) Uani 1 1 d . . .
H2 H 0.1732 0.6079 0.1929 0.020 Uiso 1 1 calc R . .
C3 C 0.08936(6) 1.02488(10) 0.17232(9) 0.0128(2) Uani 1 1 d . . .
C4 C -0.02608(6) 0.95334(11) 0.11143(9) 0.0140(2) Uani 1 1 d . . .
H4 H -0.0674 0.8984 0.0901 0.017 Uiso 1 1 calc R . .
H1N H 0.0586(11) 0.2909(18) 0.1531(16) 0.045(5) Uiso 1 1 d . . .
H3A H 0.2034(11) 0.8457(18) 0.1632(17) 0.044(5) Uiso 1 1 d . . .
H3B H 0.2790(11) 0.8314(19) 0.2109(18) 0.052(6) Uiso 1 1 d . . .
H4A H 0.2711(12) 0.505(2) 0.0238(19) 0.061(7) Uiso 1 1 d . . .
H4B H 0.2873(11) 0.546(2) 0.1315(18) 0.056(6) Uiso 1 1 d . . .
H5A H 0.3897(10) 0.8404(18) 0.0797(16) 0.043(5) Uiso 1 1 d . . .
H5B H 0.3915(12) 0.7041(19) 0.0824(18) 0.056(6) Uiso 1 1 d . . .
H6A H 0.2000(9) 1.1074(18) 0.1244(15) 0.038(5) Uiso 1 1 d . . .
H6B H 0.1981(10) 1.1936(18) 0.0406(16) 0.039(5) Uiso 1 1 d . . .
H7A H 0.3206(10) 0.1706(17) 0.0928(15) 0.037(5) Uiso 1 1 d . . .
H7B H 0.3888(11) 0.135(2) 0.0850(18) 0.062(6) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O5 2.0575(10) . ?
Mg1 O5 2.0576(10) 7_565 ?
Mg1 O4 2.0593(10) . ?
Mg1 O4 2.0594(10) 7_565 ?
Mg1 O3 2.1023(10) 7_565 ?
Mg1 O3 2.1023(10) . ?
O1 C1 1.2388(15) . ?
O2 C3 1.2640(15) . ?
O3 H3A 0.87(2) . ?
O3 H3B 0.86(2) . ?
O4 H4A 0.82(2) . ?
O4 H4B 0.87(2) . ?
O5 H5A 0.904(19) . ?
O5 H5B 0.87(2) . ?
O6 H6A 0.903(19) . ?
O6 H6B 0.82(2) . ?
O7 H7A 0.877(19) . ?
O7 H7B 0.92(2) . ?
N1 C1 1.3455(15) . ?
N1 N2 1.3860(14) . ?
N1 H1N 0.985(19) . ?
N2 C2 1.2948(16) . ?
N3 N4 1.3789(13) . ?
N3 C2 1.3816(15) . ?
N3 C1 1.3938(14) . ?
N4 N5 1.2526(14) . ?
N5 N6 1.3676(13) . ?
N6 C4 1.3794(14) . ?
N6 C3 1.4046(14) . ?
N7 C3 1.3289(15) . ?
N7 N8 1.4071(14) . ?
N8 C4 1.2966(15) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mg1 O5 180.0 . 7_565 ?
O5 Mg1 O4 87.30(4) . . ?
O5 Mg1 O4 92.70(4) 7_565 . ?
O5 Mg1 O4 92.70(4) . 7_565 ?
O5 Mg1 O4 87.30(4) 7_565 7_565 ?
O4 Mg1 O4 180.00(5) . 7_565 ?
O5 Mg1 O3 89.70(4) . 7_565 ?
O5 Mg1 O3 90.30(4) 7_565 7_565 ?
O4 Mg1 O3 91.59(4) . 7_565 ?
O4 Mg1 O3 88.41(4) 7_565 7_565 ?
O5 Mg1 O3 90.30(4) . . ?
O5 Mg1 O3 89.70(4) 7_565 . ?
O4 Mg1 O3 88.41(4) . . ?
O4 Mg1 O3 91.59(4) 7_565 . ?
O3 Mg1 O3 180.00(5) 7_565 . ?
Mg1 O3 H3A 125.6(13) . . ?
Mg1 O3 H3B 121.2(14) . . ?
H3A O3 H3B 107.5(18) . . ?
Mg1 O4 H4A 122.2(15) . . ?
Mg1 O4 H4B 123.3(14) . . ?
H4A O4 H4B 106(2) . . ?
Mg1 O5 H5A 130.0(12) . . ?
Mg1 O5 H5B 123.1(13) . . ?
H5A O5 H5B 106.6(18) . . ?
H6A O6 H6B 105.6(17) . . ?
H7A O7 H7B 104.2(17) . . ?
C1 N1 N2 111.91(9) . . ?
C1 N1 H1N 131.8(11) . . ?
N2 N1 H1N 116.3(11) . . ?
C2 N2 N1 106.40(9) . . ?
N4 N3 C2 131.80(9) . . ?
N4 N3 C1 119.54(9) . . ?
C2 N3 C1 108.59(9) . . ?
N5 N4 N3 110.60(9) . . ?
N4 N5 N6 110.84(9) . . ?
N5 N6 C4 131.75(9) . . ?
N5 N6 C3 120.75(9) . . ?
C4 N6 C3 107.32(9) . . ?
C3 N7 N8 108.48(9) . . ?
C4 N8 N7 108.62(9) . . ?
O1 C1 N1 130.75(10) . . ?
O1 C1 N3 125.80(10) . . ?
N1 C1 N3 103.45(10) . . ?
N2 C2 N3 109.64(10) . . ?
N2 C2 H2 125.2 . . ?
N3 C2 H2 125.2 . . ?
O2 C3 N7 130.75(10) . . ?
O2 C3 N6 122.58(10) . . ?
N7 C3 N6 106.66(10) . . ?
N8 C4 N6 108.91(10) . . ?
N8 C4 H4 125.5 . . ?
N6 C4 H4 125.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C2 -0.58(14) . . . . ?
C2 N3 N4 N5 -0.04(17) . . . . ?
C1 N3 N4 N5 176.62(10) . . . . ?
N3 N4 N5 N6 -179.38(8) . . . . ?
N4 N5 N6 C4 -6.24(16) . . . . ?
N4 N5 N6 C3 179.21(10) . . . . ?
C3 N7 N8 C4 -0.33(12) . . . . ?
N2 N1 C1 O1 -179.70(12) . . . . ?
N2 N1 C1 N3 0.56(13) . . . . ?
N4 N3 C1 O1 2.52(18) . . . . ?
C2 N3 C1 O1 179.90(12) . . . . ?
N4 N3 C1 N1 -177.73(9) . . . . ?
C2 N3 C1 N1 -0.35(12) . . . . ?
N1 N2 C2 N3 0.33(13) . . . . ?
N4 N3 C2 N2 176.95(11) . . . . ?
C1 N3 C2 N2 0.01(14) . . . . ?
N8 N7 C3 O2 -179.30(11) . . . . ?
N8 N7 C3 N6 0.57(12) . . . . ?
N5 N6 C3 O2 -4.98(16) . . . . ?
C4 N6 C3 O2 179.28(10) . . . . ?
N5 N6 C3 N7 175.14(9) . . . . ?
C4 N6 C3 N7 -0.60(12) . . . . ?
N7 N8 C4 N6 -0.06(12) . . . . ?
N5 N6 C4 N8 -174.68(10) . . . . ?
C3 N6 C4 N8 0.40(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        31.49
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.058
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bo4295a
_database_code_depnum_ccdc_archive 'CCDC 1439859'
_audit_update_record             
;
2015-12-02 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H20 Ca2 N16 O12'
_chemical_formula_weight         612.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.555(3)
_cell_length_b                   7.692(3)
_cell_length_c                   11.022(5)
_cell_angle_alpha                75.555(15)
_cell_angle_beta                 87.243(16)
_cell_angle_gamma                61.775(12)
_cell_volume                     544.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8063
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      31.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             316
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9235
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            8063
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         31.53
_reflns_number_total             3488
_reflns_number_gt                2203
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1759P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3488
_refine_ls_number_parameters     194
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2421
_refine_ls_wR_factor_gt          0.2191
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_restrained_S_all      0.842
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.70174(10) 0.23965(10) 0.45549(6) 0.0164(2) Uani 1 1 d D . .
O1 O 0.7186(4) 0.1650(4) 0.6811(2) 0.0202(5) Uani 1 1 d . . .
O2 O 0.7929(4) -0.2402(4) 1.3220(2) 0.0199(5) Uani 1 1 d . . .
O3 O 0.6634(4) 0.5551(4) 0.5071(2) 0.0168(5) Uani 1 1 d . . .
H3A H 0.7016 0.6358 0.4366 0.020 Uiso 1 1 calc R . .
H3B H 0.7512 0.5177 0.5833 0.020 Uiso 1 1 calc R . .
O4 O 1.0732(4) 0.1522(4) 0.4876(2) 0.0181(5) Uani 1 1 d D . .
O5 O 0.5120(4) 0.1297(4) 0.3512(3) 0.0229(6) Uani 1 1 d D . .
O6 O 0.8884(4) 0.1372(4) 0.2777(3) 0.0250(6) Uani 1 1 d D . .
N1 N 0.4565(4) 0.4485(5) 0.7380(3) 0.0174(6) Uani 1 1 d . . .
N2 N 0.3828(5) 0.4777(5) 0.8547(3) 0.0208(6) Uani 1 1 d . . .
N3 N 0.6341(4) 0.1715(5) 0.8889(3) 0.0188(6) Uani 1 1 d . . .
N4 N 0.7870(5) -0.0217(5) 0.9462(3) 0.0185(6) Uani 1 1 d . . .
N5 N 0.7659(4) -0.0641(5) 1.0619(3) 0.0178(6) Uani 1 1 d . . .
N6 N 0.9171(4) -0.2517(4) 1.1234(3) 0.0178(6) Uani 1 1 d . . .
N7 N 1.0855(5) -0.5145(5) 1.2846(3) 0.0195(6) Uani 1 1 d . . .
N8 N 1.1850(5) -0.5523(5) 1.1753(3) 0.0202(6) Uani 1 1 d . . .
C1 C 0.6109(5) 0.2580(5) 0.7582(3) 0.0165(6) Uani 1 1 d . . .
C2 C 0.4900(6) 0.3135(5) 0.9428(3) 0.0203(7) Uani 1 1 d . . .
H2 H 0.4713 0.2953 1.0300 0.024 Uiso 1 1 calc R . .
C3 C 0.9234(5) -0.3329(5) 1.2533(3) 0.0163(6) Uani 1 1 d . . .
C4 C 1.0845(5) -0.3968(6) 1.0810(3) 0.0206(7) Uani 1 1 d . . .
H4 H 1.1197 -0.3841 0.9965 0.025 Uiso 1 1 calc R . .
H4A H 1.100(3) 0.166(7) 0.5567(19) 0.052 Uiso 1 1 d D . .
H4B H 1.103(3) 0.226(5) 0.429(2) 0.038(15) Uiso 1 1 d D . .
H5A H 0.592(6) 0.022(4) 0.330(4) 0.034(14) Uiso 1 1 d D . .
H5B H 0.443(6) 0.223(4) 0.288(2) 0.030(14) Uiso 1 1 d D . .
H6A H 1.010(2) 0.060(6) 0.2954(16) 0.050 Uiso 1 1 d D . .
H6B H 0.863(7) 0.237(3) 0.216(2) 0.07(2) Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.404(3) . ?
Ca1 O5 2.426(3) . ?
Ca1 O6 2.429(3) . ?
Ca1 O3 2.511(3) . ?
Ca1 O3 2.523(3) 2_666 ?
Ca1 O4 2.577(3) . ?
Ca1 O4 2.584(3) 2_756 ?
Ca1 N1 2.591(3) 2_666 ?
Ca1 Ca1 4.0521(18) 2_666 ?
Ca1 Ca1 4.2154(19) 2_756 ?
O1 C1 1.258(4) . ?
O2 C3 1.259(4) . ?
O3 Ca1 2.523(3) 2_666 ?
O3 H3A 0.9900 . ?
O3 H3B 0.9900 . ?
O4 Ca1 2.584(3) 2_756 ?
O4 H4A 0.841(10) . ?
O4 H4B 0.849(10) . ?
O5 H5A 0.840(10) . ?
O5 H5B 0.838(10) . ?
O6 H6A 0.824(10) . ?
O6 H6B 0.837(10) . ?
N1 C1 1.342(4) . ?
N1 N2 1.404(4) . ?
N1 Ca1 2.591(3) 2_666 ?
N2 C2 1.300(5) . ?
N3 C2 1.367(4) . ?
N3 N4 1.385(4) . ?
N3 C1 1.409(4) . ?
N4 N5 1.257(4) . ?
N5 N6 1.369(4) . ?
N6 C4 1.390(4) . ?
N6 C3 1.404(4) . ?
N7 C3 1.324(4) . ?
N7 N8 1.408(4) . ?
N8 C4 1.298(5) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O5 118.21(10) . . ?
O1 Ca1 O6 143.96(9) . . ?
O5 Ca1 O6 74.60(10) . . ?
O1 Ca1 O3 74.61(9) . . ?
O5 Ca1 O3 139.92(9) . . ?
O6 Ca1 O3 118.83(10) . . ?
O1 Ca1 O3 78.55(9) . 2_666 ?
O5 Ca1 O3 73.26(9) . 2_666 ?
O6 Ca1 O3 136.20(9) . 2_666 ?
O3 Ca1 O3 72.79(9) . 2_666 ?
O1 Ca1 O4 83.61(9) . . ?
O5 Ca1 O4 137.20(9) . . ?
O6 Ca1 O4 68.26(9) . . ?
O3 Ca1 O4 78.80(8) . . ?
O3 Ca1 O4 149.54(8) 2_666 . ?
O1 Ca1 O4 79.68(9) . 2_756 ?
O5 Ca1 O4 77.59(9) . 2_756 ?
O6 Ca1 O4 70.16(9) . 2_756 ?
O3 Ca1 O4 141.73(9) . 2_756 ?
O3 Ca1 O4 128.96(9) 2_666 2_756 ?
O4 Ca1 O4 70.50(10) . 2_756 ?
O1 Ca1 N1 139.38(9) . 2_666 ?
O5 Ca1 N1 81.16(10) . 2_666 ?
O6 Ca1 N1 72.78(10) . 2_666 ?
O3 Ca1 N1 69.31(9) . 2_666 ?
O3 Ca1 N1 73.56(9) 2_666 2_666 ?
O4 Ca1 N1 106.52(10) . 2_666 ?
O4 Ca1 N1 140.93(9) 2_756 2_666 ?
O1 Ca1 Ca1 73.26(7) . 2_666 ?
O5 Ca1 Ca1 107.14(7) . 2_666 ?
O6 Ca1 Ca1 138.44(8) . 2_666 ?
O3 Ca1 Ca1 36.50(6) . 2_666 ?
O3 Ca1 Ca1 36.29(6) 2_666 2_666 ?
O4 Ca1 Ca1 114.60(7) . 2_666 ?
O4 Ca1 Ca1 151.39(7) 2_756 2_666 ?
N1 Ca1 Ca1 66.73(7) 2_666 2_666 ?
O1 Ca1 Ca1 79.75(7) . 2_756 ?
O5 Ca1 Ca1 108.47(7) . 2_756 ?
O6 Ca1 Ca1 64.24(7) . 2_756 ?
O3 Ca1 Ca1 111.25(6) . 2_756 ?
O3 Ca1 Ca1 155.85(7) 2_666 2_756 ?
O4 Ca1 Ca1 35.30(6) . 2_756 ?
O4 Ca1 Ca1 35.19(6) 2_756 2_756 ?
N1 Ca1 Ca1 130.53(7) 2_666 2_756 ?
Ca1 Ca1 Ca1 142.45(4) 2_666 2_756 ?
C1 O1 Ca1 133.8(2) . . ?
Ca1 O3 Ca1 107.21(9) . 2_666 ?
Ca1 O3 H3A 110.3 . . ?
Ca1 O3 H3A 110.3 2_666 . ?
Ca1 O3 H3B 110.3 . . ?
Ca1 O3 H3B 110.3 2_666 . ?
H3A O3 H3B 108.5 . . ?
Ca1 O4 Ca1 109.50(10) . 2_756 ?
Ca1 O4 H4A 112.5(10) . . ?
Ca1 O4 H4A 95(3) 2_756 . ?
Ca1 O4 H4B 111.0(10) . . ?
Ca1 O4 H4B 119(2) 2_756 . ?
H4A O4 H4B 108.8(17) . . ?
Ca1 O5 H5A 109(4) . . ?
Ca1 O5 H5B 110(4) . . ?
H5A O5 H5B 110.8(18) . . ?
Ca1 O6 H6A 114.2(11) . . ?
Ca1 O6 H6B 112.0(10) . . ?
H6A O6 H6B 112.9(18) . . ?
C1 N1 N2 107.7(3) . . ?
C1 N1 Ca1 134.8(2) . 2_666 ?
N2 N1 Ca1 117.2(2) . 2_666 ?
C2 N2 N1 109.4(3) . . ?
C2 N3 N4 129.0(3) . . ?
C2 N3 C1 108.0(3) . . ?
N4 N3 C1 123.0(3) . . ?
N5 N4 N3 109.5(3) . . ?
N4 N5 N6 111.7(3) . . ?
N5 N6 C4 131.7(3) . . ?
N5 N6 C3 121.8(3) . . ?
C4 N6 C3 106.4(3) . . ?
C3 N7 N8 108.2(3) . . ?
C4 N8 N7 108.7(3) . . ?
O1 C1 N1 129.8(3) . . ?
O1 C1 N3 123.9(3) . . ?
N1 C1 N3 106.3(3) . . ?
N2 C2 N3 108.6(3) . . ?
N2 C2 H2 125.7 . . ?
N3 C2 H2 125.7 . . ?
O2 C3 N7 129.1(3) . . ?
O2 C3 N6 123.2(3) . . ?
N7 C3 N6 107.6(3) . . ?
N8 C4 N6 109.0(3) . . ?
N8 C4 H4 125.5 . . ?
N6 C4 H4 125.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Ca1 O1 C1 -89.3(3) . . . . ?
O6 Ca1 O1 C1 167.7(3) . . . . ?
O3 Ca1 O1 C1 49.5(3) . . . . ?
O3 Ca1 O1 C1 -25.5(3) 2_666 . . . ?
O4 Ca1 O1 C1 129.6(3) . . . . ?
O4 Ca1 O1 C1 -159.1(3) 2_756 . . . ?
N1 Ca1 O1 C1 21.7(4) 2_666 . . . ?
Ca1 Ca1 O1 C1 11.5(3) 2_666 . . . ?
Ca1 Ca1 O1 C1 165.1(3) 2_756 . . . ?
O1 Ca1 O3 Ca1 -82.52(10) . . . 2_666 ?
O5 Ca1 O3 Ca1 33.23(18) . . . 2_666 ?
O6 Ca1 O3 Ca1 133.79(10) . . . 2_666 ?
O3 Ca1 O3 Ca1 0.0 2_666 . . 2_666 ?
O4 Ca1 O3 Ca1 -168.90(11) . . . 2_666 ?
O4 Ca1 O3 Ca1 -132.07(12) 2_756 . . 2_666 ?
N1 Ca1 O3 Ca1 78.48(10) 2_666 . . 2_666 ?
Ca1 Ca1 O3 Ca1 -154.76(7) 2_756 . . 2_666 ?
O1 Ca1 O4 Ca1 81.29(10) . . . 2_756 ?
O5 Ca1 O4 Ca1 -44.11(17) . . . 2_756 ?
O6 Ca1 O4 Ca1 -75.74(11) . . . 2_756 ?
O3 Ca1 O4 Ca1 156.80(11) . . . 2_756 ?
O3 Ca1 O4 Ca1 135.52(15) 2_666 . . 2_756 ?
O4 Ca1 O4 Ca1 0.0 2_756 . . 2_756 ?
N1 Ca1 O4 Ca1 -138.95(10) 2_666 . . 2_756 ?
Ca1 Ca1 O4 Ca1 149.56(7) 2_666 . . 2_756 ?
C1 N1 N2 C2 1.2(4) . . . . ?
Ca1 N1 N2 C2 -174.1(3) 2_666 . . . ?
C2 N3 N4 N5 6.8(5) . . . . ?
C1 N3 N4 N5 -176.7(3) . . . . ?
N3 N4 N5 N6 -178.2(3) . . . . ?
N4 N5 N6 C4 0.6(6) . . . . ?
N4 N5 N6 C3 -179.0(3) . . . . ?
C3 N7 N8 C4 0.0(4) . . . . ?
Ca1 O1 C1 N1 -8.5(6) . . . . ?
Ca1 O1 C1 N3 170.8(2) . . . . ?
N2 N1 C1 O1 178.3(4) . . . . ?
Ca1 N1 C1 O1 -7.6(6) 2_666 . . . ?
N2 N1 C1 N3 -1.1(4) . . . . ?
Ca1 N1 C1 N3 172.9(2) 2_666 . . . ?
C2 N3 C1 O1 -178.8(4) . . . . ?
N4 N3 C1 O1 4.1(6) . . . . ?
C2 N3 C1 N1 0.7(4) . . . . ?
N4 N3 C1 N1 -176.4(3) . . . . ?
N1 N2 C2 N3 -0.7(4) . . . . ?
N4 N3 C2 N2 176.9(4) . . . . ?
C1 N3 C2 N2 0.0(4) . . . . ?
N8 N7 C3 O2 -179.9(4) . . . . ?
N8 N7 C3 N6 -0.1(4) . . . . ?
N5 N6 C3 O2 -0.4(6) . . . . ?
C4 N6 C3 O2 180.0(3) . . . . ?
N5 N6 C3 N7 179.8(3) . . . . ?
C4 N6 C3 N7 0.2(4) . . . . ?
N7 N8 C4 N6 0.1(4) . . . . ?
N5 N6 C4 N8 -179.8(4) . . . . ?
C3 N6 C4 N8 -0.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        31.53
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.997
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.174
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bo4299
_database_code_depnum_ccdc_archive 'CCDC 1440023'
_audit_update_record             
;
2015-12-02 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H10 N8 O6 Sr'
_chemical_formula_weight         353.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.603(3)
_cell_length_b                   7.714(2)
_cell_length_c                   11.324(4)
_cell_angle_alpha                73.482(16)
_cell_angle_beta                 86.381(18)
_cell_angle_gamma                63.029(9)
_cell_volume                     565.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8470
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      31.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             352
_exptl_absorpt_coefficient_mu    4.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_T_max  0.8692
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8470
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         31.49
_reflns_number_total             3665
_reflns_number_gt                2457
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1037P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3665
_refine_ls_number_parameters     190
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1900
_refine_ls_wR_factor_gt          0.1832
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.910
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.30295(7) 0.77277(8) 0.53939(5) 0.01550(16) Uani 1 1 d . . .
N1 N 0.4555(7) 0.4409(7) 0.7441(4) 0.0173(9) Uani 1 1 d . . .
N2 N 0.3819(7) 0.4702(7) 0.8569(4) 0.0199(10) Uani 1 1 d . . .
N3 N 0.6358(7) 0.1694(7) 0.8962(4) 0.0166(9) Uani 1 1 d . . .
N4 N 0.7872(7) -0.0193(7) 0.9537(4) 0.0158(9) Uani 1 1 d . . .
N5 N 0.7715(7) -0.0640(7) 1.0666(4) 0.0150(9) Uani 1 1 d . . .
N6 N 0.9218(7) -0.2508(7) 1.1268(4) 0.0167(9) Uani 1 1 d . . .
N7 N 1.0898(7) -0.5144(7) 1.2853(4) 0.0177(9) Uani 1 1 d . . .
N8 N 1.1821(7) -0.5495(7) 1.1772(4) 0.0180(9) Uani 1 1 d . . .
C1 C 0.6114(8) 0.2571(8) 0.7662(5) 0.0159(10) Uani 1 1 d . . .
C2 C 0.4894(9) 0.3091(9) 0.9468(5) 0.0183(11) Uani 1 1 d . . .
H2 H 0.4701 0.2913 1.0323 0.022 Uiso 1 1 calc R . .
C3 C 0.9318(8) -0.3324(8) 1.2542(5) 0.0159(10) Uani 1 1 d . . .
C4 C 1.0803(8) -0.3935(8) 1.0840(5) 0.0176(11) Uani 1 1 d . . .
H4 H 1.1099 -0.3797 1.0000 0.021 Uiso 1 1 calc R . .
O1 O 0.7219(6) 0.1663(6) 0.6928(4) 0.0202(9) Uani 1 1 d . . .
O2 O 0.8086(6) -0.2440(6) 1.3235(3) 0.0167(8) Uani 1 1 d . . .
O3 O 0.3293(5) 0.4431(6) 0.4925(3) 0.0148(7) Uani 1 1 d D . .
H3A H 0.2857 0.3648 0.5626 0.022 Uiso 1 1 calc RD . .
H3B H 0.2445 0.4819 0.4173 0.022 Uiso 1 1 calc RD . .
O4 O -0.0687(6) 0.8323(6) 0.5138(4) 0.0159(8) Uani 1 1 d D . .
H4A H -0.095(10) 0.781(10) 0.583(3) 0.024 Uiso 1 1 d D . .
H4B H -0.113(10) 0.957(4) 0.476(6) 0.024 Uiso 1 1 d D . .
O5 O 0.1076(6) 0.8574(7) 0.7268(4) 0.0229(9) Uani 1 1 d D . .
H5A H -0.001(6) 0.947(9) 0.739(7) 0.034 Uiso 1 1 d D . .
H5B H 0.166(11) 0.774(10) 0.796(4) 0.034 Uiso 1 1 d D . .
O6 O 0.4971(7) 0.8913(7) 0.6529(4) 0.0255(10) Uani 1 1 d D . .
H6A H 0.412(9) 0.994(8) 0.670(8) 0.038 Uiso 1 1 d D . .
H6B H 0.553(11) 0.805(10) 0.720(4) 0.038 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O1 2.540(4) 2_666 ?
Sr1 O5 2.578(4) . ?
Sr1 O3 2.591(4) 2_666 ?
Sr1 O6 2.607(5) . ?
Sr1 O4 2.643(4) 2_576 ?
Sr1 O3 2.661(4) . ?
Sr1 O4 2.671(4) . ?
Sr1 N1 2.747(5) . ?
Sr1 Sr1 4.2239(15) 2_666 ?
Sr1 Sr1 4.2894(17) 2_576 ?
N1 C1 1.338(7) . ?
N1 N2 1.397(6) . ?
N2 C2 1.309(7) . ?
N3 N4 1.380(6) . ?
N3 C2 1.383(7) . ?
N3 C1 1.420(7) . ?
N4 N5 1.239(6) . ?
N5 N6 1.376(6) . ?
N6 C4 1.388(7) . ?
N6 C3 1.392(7) . ?
N7 C3 1.334(7) . ?
N7 N8 1.403(6) . ?
N8 C4 1.303(7) . ?
C1 O1 1.263(7) . ?
C3 O2 1.261(6) . ?
O1 Sr1 2.540(4) 2_666 ?
O3 Sr1 2.591(4) 2_666 ?
O4 Sr1 2.643(4) 2_576 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sr1 O5 144.78(13) 2_666 . ?
O1 Sr1 O3 80.25(13) 2_666 2_666 ?
O5 Sr1 O3 134.97(13) . 2_666 ?
O1 Sr1 O6 124.66(16) 2_666 . ?
O5 Sr1 O6 74.27(15) . . ?
O3 Sr1 O6 75.64(13) 2_666 . ?
O1 Sr1 O4 84.41(13) 2_666 2_576 ?
O5 Sr1 O4 70.08(13) . 2_576 ?
O3 Sr1 O4 133.57(13) 2_666 2_576 ?
O6 Sr1 O4 77.94(14) . 2_576 ?
O1 Sr1 O3 70.75(13) 2_666 . ?
O5 Sr1 O3 114.72(14) . . ?
O3 Sr1 O3 72.92(14) 2_666 . ?
O6 Sr1 O3 141.51(13) . . ?
O4 Sr1 O3 140.49(12) 2_576 . ?
O1 Sr1 O4 81.85(13) 2_666 . ?
O5 Sr1 O4 67.75(14) . . ?
O3 Sr1 O4 146.07(12) 2_666 . ?
O6 Sr1 O4 137.73(13) . . ?
O4 Sr1 O4 72.35(15) 2_576 . ?
O3 Sr1 O4 74.05(12) . . ?
O1 Sr1 N1 136.36(14) 2_666 . ?
O5 Sr1 N1 70.03(14) . . ?
O3 Sr1 N1 72.89(13) 2_666 . ?
O6 Sr1 N1 81.19(16) . . ?
O4 Sr1 N1 138.62(13) 2_576 . ?
O3 Sr1 N1 68.82(13) . . ?
O4 Sr1 N1 101.99(14) . . ?
O1 Sr1 Sr1 71.85(9) 2_666 2_666 ?
O5 Sr1 Sr1 134.18(10) . 2_666 ?
O3 Sr1 Sr1 37.03(9) 2_666 2_666 ?
O6 Sr1 Sr1 109.94(10) . 2_666 ?
O4 Sr1 Sr1 155.34(9) 2_576 2_666 ?
O3 Sr1 Sr1 35.89(8) . 2_666 ?
O4 Sr1 Sr1 109.62(9) . 2_666 ?
N1 Sr1 Sr1 65.92(10) . 2_666 ?
O1 Sr1 Sr1 81.47(9) 2_666 2_576 ?
O5 Sr1 Sr1 63.53(10) . 2_576 ?
O3 Sr1 Sr1 160.28(9) 2_666 2_576 ?
O6 Sr1 Sr1 109.39(10) . 2_576 ?
O4 Sr1 Sr1 36.40(9) 2_576 2_576 ?
O3 Sr1 Sr1 107.72(8) . 2_576 ?
O4 Sr1 Sr1 35.96(9) . 2_576 ?
N1 Sr1 Sr1 126.28(11) . 2_576 ?
Sr1 Sr1 Sr1 140.27(3) 2_666 2_576 ?
C1 N1 N2 108.6(4) . . ?
C1 N1 Sr1 133.6(4) . . ?
N2 N1 Sr1 116.8(3) . . ?
C2 N2 N1 109.4(4) . . ?
N4 N3 C2 129.8(5) . . ?
N4 N3 C1 122.8(4) . . ?
C2 N3 C1 107.3(4) . . ?
N5 N4 N3 110.2(4) . . ?
N4 N5 N6 111.6(5) . . ?
N5 N6 C4 132.0(5) . . ?
N5 N6 C3 121.3(5) . . ?
C4 N6 C3 106.7(4) . . ?
C3 N7 N8 108.1(4) . . ?
C4 N8 N7 108.4(5) . . ?
O1 C1 N1 130.7(5) . . ?
O1 C1 N3 123.0(5) . . ?
N1 C1 N3 106.4(5) . . ?
N2 C2 N3 108.4(5) . . ?
O2 C3 N7 128.4(5) . . ?
O2 C3 N6 124.0(5) . . ?
N7 C3 N6 107.7(5) . . ?
N8 C4 N6 109.1(5) . . ?
C1 O1 Sr1 133.8(4) . 2_666 ?
Sr1 O3 Sr1 107.08(14) 2_666 . ?
Sr1 O4 Sr1 107.65(15) 2_576 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Sr1 N1 C1 33.3(6) 2_666 . . . ?
O5 Sr1 N1 C1 -175.3(6) . . . . ?
O3 Sr1 N1 C1 -21.3(5) 2_666 . . . ?
O6 Sr1 N1 C1 -98.9(5) . . . . ?
O4 Sr1 N1 C1 -159.2(5) 2_576 . . . ?
O3 Sr1 N1 C1 56.6(5) . . . . ?
O4 Sr1 N1 C1 124.0(5) . . . . ?
Sr1 Sr1 N1 C1 17.7(5) 2_666 . . . ?
Sr1 Sr1 N1 C1 153.5(5) 2_576 . . . ?
O1 Sr1 N1 N2 -159.3(3) 2_666 . . . ?
O5 Sr1 N1 N2 -7.9(4) . . . . ?
O3 Sr1 N1 N2 146.1(4) 2_666 . . . ?
O6 Sr1 N1 N2 68.5(4) . . . . ?
O4 Sr1 N1 N2 8.2(5) 2_576 . . . ?
O3 Sr1 N1 N2 -136.0(4) . . . . ?
O4 Sr1 N1 N2 -68.6(4) . . . . ?
Sr1 Sr1 N1 N2 -174.9(4) 2_666 . . . ?
Sr1 Sr1 N1 N2 -39.1(4) 2_576 . . . ?
C1 N1 N2 C2 0.2(7) . . . . ?
Sr1 N1 N2 C2 -170.3(4) . . . . ?
C2 N3 N4 N5 5.0(8) . . . . ?
C1 N3 N4 N5 -177.6(5) . . . . ?
N3 N4 N5 N6 -179.4(4) . . . . ?
N4 N5 N6 C4 -1.0(8) . . . . ?
N4 N5 N6 C3 -179.1(5) . . . . ?
C3 N7 N8 C4 -0.7(6) . . . . ?
N2 N1 C1 O1 179.2(6) . . . . ?
Sr1 N1 C1 O1 -12.6(10) . . . . ?
N2 N1 C1 N3 0.0(6) . . . . ?
Sr1 N1 C1 N3 168.1(4) . . . . ?
N4 N3 C1 O1 2.7(9) . . . . ?
C2 N3 C1 O1 -179.4(6) . . . . ?
N4 N3 C1 N1 -178.0(5) . . . . ?
C2 N3 C1 N1 -0.1(6) . . . . ?
N1 N2 C2 N3 -0.2(7) . . . . ?
N4 N3 C2 N2 177.9(5) . . . . ?
C1 N3 C2 N2 0.2(7) . . . . ?
N8 N7 C3 O2 179.8(6) . . . . ?
N8 N7 C3 N6 0.2(6) . . . . ?
N5 N6 C3 O2 -0.6(9) . . . . ?
C4 N6 C3 O2 -179.2(5) . . . . ?
N5 N6 C3 N7 179.0(5) . . . . ?
C4 N6 C3 N7 0.4(6) . . . . ?
N7 N8 C4 N6 1.0(7) . . . . ?
N5 N6 C4 N8 -179.3(6) . . . . ?
C3 N6 C4 N8 -0.9(7) . . . . ?
N1 C1 O1 Sr1 -13.5(10) . . . 2_666 ?
N3 C1 O1 Sr1 165.7(4) . . . 2_666 ?
O1 Sr1 O3 Sr1 85.39(15) 2_666 . . 2_666 ?
O5 Sr1 O3 Sr1 -132.25(14) . . . 2_666 ?
O3 Sr1 O3 Sr1 0.0 2_666 . . 2_666 ?
O6 Sr1 O3 Sr1 -36.5(3) . . . 2_666 ?
O4 Sr1 O3 Sr1 139.53(16) 2_576 . . 2_666 ?
O4 Sr1 O3 Sr1 172.15(16) . . . 2_666 ?
N1 Sr1 O3 Sr1 -77.82(16) . . . 2_666 ?
Sr1 Sr1 O3 Sr1 159.34(9) 2_576 . . 2_666 ?
O1 Sr1 O4 Sr1 -86.69(15) 2_666 . . 2_576 ?
O5 Sr1 O4 Sr1 75.15(16) . . . 2_576 ?
O3 Sr1 O4 Sr1 -145.38(17) 2_666 . . 2_576 ?
O6 Sr1 O4 Sr1 47.5(3) . . . 2_576 ?
O4 Sr1 O4 Sr1 0.0 2_576 . . 2_576 ?
O3 Sr1 O4 Sr1 -158.91(16) . . . 2_576 ?
N1 Sr1 O4 Sr1 137.51(15) . . . 2_576 ?
Sr1 Sr1 O4 Sr1 -154.04(10) 2_666 . . 2_576 ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        31.49
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         3.321
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.279
